 Entering Gaussian System, Link 0=g09
 Initial command:
 /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/storage/work/j/jdb488/Allison_Cu/Gau-14226.inp" -scrdir="/storage/work/j/jdb488/Allison_Cu/"
 Entering Link 1 = /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     14228.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
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 Gaussian, Inc. access to this program.  By using this program,
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                24-Feb-2022 
 ******************************************
 %nproc=4
 Will use up to    4 processors via shared memory.
 %mem=8GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Thu Feb 24 13:32:09 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ----------------------------------------------------------------------
 Proline_RR_Trans_Neu_CuCl_JDB2.xyz Readded CPHF=(Grid=Fine) and CalcAl
 l after complete opt
 ----------------------------------------------------------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     4.04758   1.38384   0.41393 
 C                     2.6703    1.3949    1.10795 
 C                     3.91638   0.37293  -0.74891 
 H                     4.82279   1.08906   1.11191 
 H                     4.3025    2.36699   0.03481 
 C                     2.57795  -0.30529  -0.45318 
 H                     4.7382   -0.33416  -0.77319 
 H                     3.88178   0.88811  -1.70476 
 N                     1.74606   0.74862   0.14914 
 H                     2.30774   2.38629   1.347 
 H                     2.67416   0.79782   2.01212 
 H                     1.5431    1.43054  -0.57424 
 C                     1.79263  -0.97914  -1.54794 
 H                     2.71979  -1.06845   0.31193 
 O                     0.5832   -0.95212  -1.54469 
 O                     2.43696  -1.64596  -2.48034 
 H                     3.39094  -1.596    -2.3909 
 C                    -2.37932  -1.7195   -0.09431 
 C                    -3.82965  -1.52194  -0.49714 
 C                    -3.8823   -0.03407  -0.83033 
 H                    -4.49099  -1.7512    0.33446 
 H                    -4.11213  -2.14272  -1.3401 
 C                    -2.9415    0.58987   0.22618 
 H                    -4.88075   0.38267  -0.77133 
 H                    -3.49962   0.13754  -1.83277 
 C                    -2.11311   1.72846  -0.30594 
 N                    -2.03884  -0.492     0.68584 
 H                    -1.73673  -1.76438  -0.96647 
 H                    -2.19358  -2.59131   0.51905 
 H                    -3.5115    0.9698    1.06932 
 H                    -2.22718  -0.67556   1.66042 
 O                    -0.89353   1.69271  -0.29971 
 O                    -2.70806   2.78214  -0.78884 
 H                    -3.66689   2.74099  -0.74644 
 Cu                   -0.08638   0.04302   0.59614 
 Cl                    0.58768  -1.45791   2.16782 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     36 NQM=       36 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1          12           1           1          14           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  14.0030740   1.0078250
 NucSpn=           0           0           0           1           1           0           1           1           2           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.4037610   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   7.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1          12           1          16          16           1          12          12          12
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250  15.9949146  15.9949146   1.0078250  12.0000000  12.0000000  12.0000000
 NucSpn=           1           1           0           1           0           0           1           0           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.0000000   0.0000000   0.0000000
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   8.0000000   8.0000000   1.0000000   6.0000000   6.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1           1          12           1           1          12          14           1           1           1
 AtmWgt=   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000  14.0030740   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           0           1           1           0           2           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   0.4037610   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   7.0000000   1.0000000   1.0000000   1.0000000

  Atom        31          32          33          34          35          36
 IAtWgt=           1          16          16           1          63          35
 AtmWgt=   1.0078250  15.9949146  15.9949146   1.0078250  62.9295992  34.9688527
 NucSpn=           1           0           0           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   0.0000000   0.0000000   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   8.0000000   8.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Thu Feb 24 13:32:10 2022, MaxMem=  1073741824 cpu:         0.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5423         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.5464         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.084          calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.0841         calculate D2E/DX2 analytically  !
 ! R5    R(2,9)                  1.4803         calculate D2E/DX2 analytically  !
 ! R6    R(2,10)                 1.0823         calculate D2E/DX2 analytically  !
 ! R7    R(2,11)                 1.0835         calculate D2E/DX2 analytically  !
 ! R8    R(3,6)                  1.5293         calculate D2E/DX2 analytically  !
 ! R9    R(3,7)                  1.0844         calculate D2E/DX2 analytically  !
 ! R10   R(3,8)                  1.0864         calculate D2E/DX2 analytically  !
 ! R11   R(6,9)                  1.4716         calculate D2E/DX2 analytically  !
 ! R12   R(6,13)                 1.5064         calculate D2E/DX2 analytically  !
 ! R13   R(6,14)                 1.0899         calculate D2E/DX2 analytically  !
 ! R14   R(9,12)                 1.0146         calculate D2E/DX2 analytically  !
 ! R15   R(9,35)                 2.0138         calculate D2E/DX2 analytically  !
 ! R16   R(13,15)                1.2097         calculate D2E/DX2 analytically  !
 ! R17   R(13,16)                1.315          calculate D2E/DX2 analytically  !
 ! R18   R(16,17)                0.9595         calculate D2E/DX2 analytically  !
 ! R19   R(18,19)                1.5181         calculate D2E/DX2 analytically  !
 ! R20   R(18,27)                1.4938         calculate D2E/DX2 analytically  !
 ! R21   R(18,28)                1.0842         calculate D2E/DX2 analytically  !
 ! R22   R(18,29)                1.082          calculate D2E/DX2 analytically  !
 ! R23   R(19,20)                1.5256         calculate D2E/DX2 analytically  !
 ! R24   R(19,21)                1.087          calculate D2E/DX2 analytically  !
 ! R25   R(19,22)                1.0843         calculate D2E/DX2 analytically  !
 ! R26   R(20,23)                1.5462         calculate D2E/DX2 analytically  !
 ! R27   R(20,24)                1.0835         calculate D2E/DX2 analytically  !
 ! R28   R(20,25)                1.0866         calculate D2E/DX2 analytically  !
 ! R29   R(23,26)                1.5052         calculate D2E/DX2 analytically  !
 ! R30   R(23,27)                1.4821         calculate D2E/DX2 analytically  !
 ! R31   R(23,30)                1.0863         calculate D2E/DX2 analytically  !
 ! R32   R(26,32)                1.2201         calculate D2E/DX2 analytically  !
 ! R33   R(26,33)                1.3028         calculate D2E/DX2 analytically  !
 ! R34   R(27,31)                1.0094         calculate D2E/DX2 analytically  !
 ! R35   R(27,35)                2.0264         calculate D2E/DX2 analytically  !
 ! R36   R(32,35)                2.0434         calculate D2E/DX2 analytically  !
 ! R37   R(33,34)                0.9607         calculate D2E/DX2 analytically  !
 ! R38   R(35,36)                2.2754         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              105.5042         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              110.5379         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              111.152          calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              111.5364         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              110.4768         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              107.6754         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,9)              105.2458         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,10)             113.8972         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,11)             111.615          calculate D2E/DX2 analytically  !
 ! A10   A(9,2,10)             109.5006         calculate D2E/DX2 analytically  !
 ! A11   A(9,2,11)             107.5859         calculate D2E/DX2 analytically  !
 ! A12   A(10,2,11)            108.7624         calculate D2E/DX2 analytically  !
 ! A13   A(1,3,6)              102.6353         calculate D2E/DX2 analytically  !
 ! A14   A(1,3,7)              112.2594         calculate D2E/DX2 analytically  !
 ! A15   A(1,3,8)              110.7508         calculate D2E/DX2 analytically  !
 ! A16   A(6,3,7)              112.236          calculate D2E/DX2 analytically  !
 ! A17   A(6,3,8)              110.644          calculate D2E/DX2 analytically  !
 ! A18   A(7,3,8)              108.279          calculate D2E/DX2 analytically  !
 ! A19   A(3,6,9)              104.8498         calculate D2E/DX2 analytically  !
 ! A20   A(3,6,13)             120.9366         calculate D2E/DX2 analytically  !
 ! A21   A(3,6,14)             109.413          calculate D2E/DX2 analytically  !
 ! A22   A(9,6,13)             108.851          calculate D2E/DX2 analytically  !
 ! A23   A(9,6,14)             106.7205         calculate D2E/DX2 analytically  !
 ! A24   A(13,6,14)            105.354          calculate D2E/DX2 analytically  !
 ! A25   A(2,9,6)              102.9933         calculate D2E/DX2 analytically  !
 ! A26   A(2,9,12)             107.0528         calculate D2E/DX2 analytically  !
 ! A27   A(2,9,35)             125.2633         calculate D2E/DX2 analytically  !
 ! A28   A(6,9,12)             107.6139         calculate D2E/DX2 analytically  !
 ! A29   A(6,9,35)             110.7509         calculate D2E/DX2 analytically  !
 ! A30   A(12,9,35)            102.2227         calculate D2E/DX2 analytically  !
 ! A31   A(6,13,15)            120.6131         calculate D2E/DX2 analytically  !
 ! A32   A(6,13,16)            119.1229         calculate D2E/DX2 analytically  !
 ! A33   A(15,13,16)           120.2054         calculate D2E/DX2 analytically  !
 ! A34   A(13,16,17)           113.2465         calculate D2E/DX2 analytically  !
 ! A35   A(19,18,27)           104.442          calculate D2E/DX2 analytically  !
 ! A36   A(19,18,28)           110.985          calculate D2E/DX2 analytically  !
 ! A37   A(19,18,29)           114.7877         calculate D2E/DX2 analytically  !
 ! A38   A(27,18,28)           108.6049         calculate D2E/DX2 analytically  !
 ! A39   A(27,18,29)           109.0819         calculate D2E/DX2 analytically  !
 ! A40   A(28,18,29)           108.7175         calculate D2E/DX2 analytically  !
 ! A41   A(18,19,20)           102.5819         calculate D2E/DX2 analytically  !
 ! A42   A(18,19,21)           110.536          calculate D2E/DX2 analytically  !
 ! A43   A(18,19,22)           112.3745         calculate D2E/DX2 analytically  !
 ! A44   A(20,19,21)           110.5965         calculate D2E/DX2 analytically  !
 ! A45   A(20,19,22)           112.3065         calculate D2E/DX2 analytically  !
 ! A46   A(21,19,22)           108.3919         calculate D2E/DX2 analytically  !
 ! A47   A(19,20,23)           102.9039         calculate D2E/DX2 analytically  !
 ! A48   A(19,20,24)           113.2662         calculate D2E/DX2 analytically  !
 ! A49   A(19,20,25)           110.0803         calculate D2E/DX2 analytically  !
 ! A50   A(23,20,24)           111.6097         calculate D2E/DX2 analytically  !
 ! A51   A(23,20,25)           110.6308         calculate D2E/DX2 analytically  !
 ! A52   A(24,20,25)           108.3011         calculate D2E/DX2 analytically  !
 ! A53   A(20,23,26)           113.4876         calculate D2E/DX2 analytically  !
 ! A54   A(20,23,27)           106.7356         calculate D2E/DX2 analytically  !
 ! A55   A(20,23,30)           110.622          calculate D2E/DX2 analytically  !
 ! A56   A(26,23,27)           109.0635         calculate D2E/DX2 analytically  !
 ! A57   A(26,23,30)           107.3726         calculate D2E/DX2 analytically  !
 ! A58   A(27,23,30)           109.521          calculate D2E/DX2 analytically  !
 ! A59   A(23,26,32)           121.7442         calculate D2E/DX2 analytically  !
 ! A60   A(23,26,33)           119.4374         calculate D2E/DX2 analytically  !
 ! A61   A(32,26,33)           118.8183         calculate D2E/DX2 analytically  !
 ! A62   A(18,27,23)           107.4003         calculate D2E/DX2 analytically  !
 ! A63   A(18,27,31)           108.1965         calculate D2E/DX2 analytically  !
 ! A64   A(18,27,35)           114.4222         calculate D2E/DX2 analytically  !
 ! A65   A(23,27,31)           108.5743         calculate D2E/DX2 analytically  !
 ! A66   A(23,27,35)           112.3564         calculate D2E/DX2 analytically  !
 ! A67   A(31,27,35)           105.6957         calculate D2E/DX2 analytically  !
 ! A68   A(26,32,35)           114.8798         calculate D2E/DX2 analytically  !
 ! A69   A(26,33,34)           113.8776         calculate D2E/DX2 analytically  !
 ! A70   A(9,35,32)             88.811          calculate D2E/DX2 analytically  !
 ! A71   A(9,35,36)             96.5967         calculate D2E/DX2 analytically  !
 ! A72   A(27,35,32)            81.4876         calculate D2E/DX2 analytically  !
 ! A73   A(27,35,36)            94.6282         calculate D2E/DX2 analytically  !
 ! A74   A(32,35,36)           162.2477         calculate D2E/DX2 analytically  !
 ! A75   L(9,35,27,32,-1)      170.2985         calculate D2E/DX2 analytically  !
 ! A76   L(9,35,27,32,-2)      173.3513         calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,9)            -15.5338         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,10)          -135.4807         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,11)           100.8791         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,9)           -136.2467         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,10)           103.8064         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,11)           -19.8338         calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,9)            104.2412         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,10)           -15.7057         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,11)          -139.3459         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,3,6)            -10.726          calculate D2E/DX2 analytically  !
 ! D11   D(2,1,3,7)           -131.4429         calculate D2E/DX2 analytically  !
 ! D12   D(2,1,3,8)            107.3934         calculate D2E/DX2 analytically  !
 ! D13   D(4,1,3,6)            109.332          calculate D2E/DX2 analytically  !
 ! D14   D(4,1,3,7)            -11.3849         calculate D2E/DX2 analytically  !
 ! D15   D(4,1,3,8)           -132.5486         calculate D2E/DX2 analytically  !
 ! D16   D(5,1,3,6)           -130.9456         calculate D2E/DX2 analytically  !
 ! D17   D(5,1,3,7)            108.3375         calculate D2E/DX2 analytically  !
 ! D18   D(5,1,3,8)            -12.8262         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,9,6)             36.7502         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,9,12)           -76.554          calculate D2E/DX2 analytically  !
 ! D21   D(1,2,9,35)           164.2302         calculate D2E/DX2 analytically  !
 ! D22   D(10,2,9,6)           159.5662         calculate D2E/DX2 analytically  !
 ! D23   D(10,2,9,12)           46.262          calculate D2E/DX2 analytically  !
 ! D24   D(10,2,9,35)          -72.9538         calculate D2E/DX2 analytically  !
 ! D25   D(11,2,9,6)           -82.3874         calculate D2E/DX2 analytically  !
 ! D26   D(11,2,9,12)          164.3084         calculate D2E/DX2 analytically  !
 ! D27   D(11,2,9,35)           45.0926         calculate D2E/DX2 analytically  !
 ! D28   D(1,3,6,9)             33.7689         calculate D2E/DX2 analytically  !
 ! D29   D(1,3,6,13)           157.042          calculate D2E/DX2 analytically  !
 ! D30   D(1,3,6,14)           -80.3747         calculate D2E/DX2 analytically  !
 ! D31   D(7,3,6,9)            154.5019         calculate D2E/DX2 analytically  !
 ! D32   D(7,3,6,13)           -82.225          calculate D2E/DX2 analytically  !
 ! D33   D(7,3,6,14)            40.3583         calculate D2E/DX2 analytically  !
 ! D34   D(8,3,6,9)            -84.4258         calculate D2E/DX2 analytically  !
 ! D35   D(8,3,6,13)            38.8472         calculate D2E/DX2 analytically  !
 ! D36   D(8,3,6,14)           161.4306         calculate D2E/DX2 analytically  !
 ! D37   D(3,6,9,2)            -44.4438         calculate D2E/DX2 analytically  !
 ! D38   D(3,6,9,12)            68.4497         calculate D2E/DX2 analytically  !
 ! D39   D(3,6,9,35)           179.4164         calculate D2E/DX2 analytically  !
 ! D40   D(13,6,9,2)          -175.1759         calculate D2E/DX2 analytically  !
 ! D41   D(13,6,9,12)          -62.2823         calculate D2E/DX2 analytically  !
 ! D42   D(13,6,9,35)           48.6843         calculate D2E/DX2 analytically  !
 ! D43   D(14,6,9,2)            71.5765         calculate D2E/DX2 analytically  !
 ! D44   D(14,6,9,12)         -175.5299         calculate D2E/DX2 analytically  !
 ! D45   D(14,6,9,35)          -64.5633         calculate D2E/DX2 analytically  !
 ! D46   D(3,6,13,15)         -144.8765         calculate D2E/DX2 analytically  !
 ! D47   D(3,6,13,16)           37.8998         calculate D2E/DX2 analytically  !
 ! D48   D(9,6,13,15)          -23.52           calculate D2E/DX2 analytically  !
 ! D49   D(9,6,13,16)          159.2564         calculate D2E/DX2 analytically  !
 ! D50   D(14,6,13,15)          90.6226         calculate D2E/DX2 analytically  !
 ! D51   D(14,6,13,16)         -86.601          calculate D2E/DX2 analytically  !
 ! D52   D(2,9,35,32)          103.4661         calculate D2E/DX2 analytically  !
 ! D53   D(2,9,35,36)          -59.5795         calculate D2E/DX2 analytically  !
 ! D54   D(6,9,35,32)         -132.3144         calculate D2E/DX2 analytically  !
 ! D55   D(6,9,35,36)           64.6401         calculate D2E/DX2 analytically  !
 ! D56   D(12,9,35,32)         -17.9101         calculate D2E/DX2 analytically  !
 ! D57   D(12,9,35,36)         179.0444         calculate D2E/DX2 analytically  !
 ! D58   D(6,13,16,17)          -3.126          calculate D2E/DX2 analytically  !
 ! D59   D(15,13,16,17)        179.6388         calculate D2E/DX2 analytically  !
 ! D60   D(27,18,19,20)         39.0678         calculate D2E/DX2 analytically  !
 ! D61   D(27,18,19,21)        -78.8698         calculate D2E/DX2 analytically  !
 ! D62   D(27,18,19,22)        159.8943         calculate D2E/DX2 analytically  !
 ! D63   D(28,18,19,20)        -77.7809         calculate D2E/DX2 analytically  !
 ! D64   D(28,18,19,21)        164.2815         calculate D2E/DX2 analytically  !
 ! D65   D(28,18,19,22)         43.0457         calculate D2E/DX2 analytically  !
 ! D66   D(29,18,19,20)        158.4595         calculate D2E/DX2 analytically  !
 ! D67   D(29,18,19,21)         40.5219         calculate D2E/DX2 analytically  !
 ! D68   D(29,18,19,22)        -80.714          calculate D2E/DX2 analytically  !
 ! D69   D(19,18,27,23)        -25.5494         calculate D2E/DX2 analytically  !
 ! D70   D(19,18,27,31)         91.4767         calculate D2E/DX2 analytically  !
 ! D71   D(19,18,27,35)       -151.0058         calculate D2E/DX2 analytically  !
 ! D72   D(28,18,27,23)         92.9335         calculate D2E/DX2 analytically  !
 ! D73   D(28,18,27,31)       -150.0404         calculate D2E/DX2 analytically  !
 ! D74   D(28,18,27,35)        -32.5229         calculate D2E/DX2 analytically  !
 ! D75   D(29,18,27,23)       -148.7245         calculate D2E/DX2 analytically  !
 ! D76   D(29,18,27,31)        -31.6983         calculate D2E/DX2 analytically  !
 ! D77   D(29,18,27,35)         85.8192         calculate D2E/DX2 analytically  !
 ! D78   D(18,19,20,23)        -37.103          calculate D2E/DX2 analytically  !
 ! D79   D(18,19,20,24)       -157.7518         calculate D2E/DX2 analytically  !
 ! D80   D(18,19,20,25)         80.8417         calculate D2E/DX2 analytically  !
 ! D81   D(21,19,20,23)         80.7918         calculate D2E/DX2 analytically  !
 ! D82   D(21,19,20,24)        -39.857          calculate D2E/DX2 analytically  !
 ! D83   D(21,19,20,25)       -161.2635         calculate D2E/DX2 analytically  !
 ! D84   D(22,19,20,23)       -157.9763         calculate D2E/DX2 analytically  !
 ! D85   D(22,19,20,24)         81.3749         calculate D2E/DX2 analytically  !
 ! D86   D(22,19,20,25)        -40.0316         calculate D2E/DX2 analytically  !
 ! D87   D(19,20,23,26)        142.2537         calculate D2E/DX2 analytically  !
 ! D88   D(19,20,23,27)         22.0856         calculate D2E/DX2 analytically  !
 ! D89   D(19,20,23,30)        -96.9907         calculate D2E/DX2 analytically  !
 ! D90   D(24,20,23,26)        -95.9686         calculate D2E/DX2 analytically  !
 ! D91   D(24,20,23,27)        143.8633         calculate D2E/DX2 analytically  !
 ! D92   D(24,20,23,30)         24.787          calculate D2E/DX2 analytically  !
 ! D93   D(25,20,23,26)         24.6973         calculate D2E/DX2 analytically  !
 ! D94   D(25,20,23,27)        -95.4709         calculate D2E/DX2 analytically  !
 ! D95   D(25,20,23,30)        145.4528         calculate D2E/DX2 analytically  !
 ! D96   D(20,23,26,32)       -120.018          calculate D2E/DX2 analytically  !
 ! D97   D(20,23,26,33)         59.8941         calculate D2E/DX2 analytically  !
 ! D98   D(27,23,26,32)         -1.1787         calculate D2E/DX2 analytically  !
 ! D99   D(27,23,26,33)        178.7333         calculate D2E/DX2 analytically  !
 ! D100  D(30,23,26,32)        117.4122         calculate D2E/DX2 analytically  !
 ! D101  D(30,23,26,33)        -62.6758         calculate D2E/DX2 analytically  !
 ! D102  D(20,23,27,18)          1.957          calculate D2E/DX2 analytically  !
 ! D103  D(20,23,27,31)       -114.8217         calculate D2E/DX2 analytically  !
 ! D104  D(20,23,27,35)        128.6401         calculate D2E/DX2 analytically  !
 ! D105  D(26,23,27,18)       -121.0154         calculate D2E/DX2 analytically  !
 ! D106  D(26,23,27,31)        122.2059         calculate D2E/DX2 analytically  !
 ! D107  D(26,23,27,35)          5.6677         calculate D2E/DX2 analytically  !
 ! D108  D(30,23,27,18)        121.7464         calculate D2E/DX2 analytically  !
 ! D109  D(30,23,27,31)          4.9677         calculate D2E/DX2 analytically  !
 ! D110  D(30,23,27,35)       -111.5705         calculate D2E/DX2 analytically  !
 ! D111  D(23,26,32,35)         -3.9814         calculate D2E/DX2 analytically  !
 ! D112  D(33,26,32,35)        176.106          calculate D2E/DX2 analytically  !
 ! D113  D(23,26,33,34)          0.9865         calculate D2E/DX2 analytically  !
 ! D114  D(32,26,33,34)       -179.0989         calculate D2E/DX2 analytically  !
 ! D115  D(18,27,35,32)        116.7719         calculate D2E/DX2 analytically  !
 ! D116  D(18,27,35,36)        -80.6692         calculate D2E/DX2 analytically  !
 ! D117  D(23,27,35,32)         -6.04           calculate D2E/DX2 analytically  !
 ! D118  D(23,27,35,36)        156.5189         calculate D2E/DX2 analytically  !
 ! D119  D(31,27,35,32)       -124.291          calculate D2E/DX2 analytically  !
 ! D120  D(31,27,35,36)         38.268          calculate D2E/DX2 analytically  !
 ! D121  D(26,32,35,9)         179.0031         calculate D2E/DX2 analytically  !
 ! D122  D(26,32,35,27)          5.6518         calculate D2E/DX2 analytically  !
 ! D123  D(26,32,35,36)        -72.8155         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    216 maximum allowed number of steps=    216.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Feb 24 13:32:10 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.047575    1.383842    0.413925
      2          6           0        2.670299    1.394904    1.107951
      3          6           0        3.916384    0.372925   -0.748911
      4          1           0        4.822792    1.089064    1.111913
      5          1           0        4.302496    2.366990    0.034809
      6          6           0        2.577951   -0.305289   -0.453179
      7          1           0        4.738204   -0.334156   -0.773193
      8          1           0        3.881780    0.888105   -1.704759
      9          7           0        1.746061    0.748620    0.149143
     10          1           0        2.307737    2.386290    1.346997
     11          1           0        2.674160    0.797816    2.012119
     12          1           0        1.543099    1.430544   -0.574235
     13          6           0        1.792627   -0.979144   -1.547939
     14          1           0        2.719786   -1.068449    0.311932
     15          8           0        0.583202   -0.952119   -1.544687
     16          8           0        2.436958   -1.645964   -2.480339
     17          1           0        3.390936   -1.595997   -2.390903
     18          6           0       -2.379315   -1.719501   -0.094309
     19          6           0       -3.829646   -1.521941   -0.497141
     20          6           0       -3.882304   -0.034067   -0.830331
     21          1           0       -4.490986   -1.751202    0.334460
     22          1           0       -4.112128   -2.142720   -1.340104
     23          6           0       -2.941501    0.589867    0.226181
     24          1           0       -4.880746    0.382668   -0.771331
     25          1           0       -3.499618    0.137544   -1.832770
     26          6           0       -2.113113    1.728456   -0.305935
     27          7           0       -2.038835   -0.492001    0.685844
     28          1           0       -1.736733   -1.764377   -0.966471
     29          1           0       -2.193578   -2.591310    0.519051
     30          1           0       -3.511503    0.969796    1.069320
     31          1           0       -2.227184   -0.675559    1.660417
     32          8           0       -0.893534    1.692714   -0.299706
     33          8           0       -2.708059    2.782137   -0.788837
     34          1           0       -3.666893    2.740985   -0.746440
     35         29           0       -0.086382    0.043024    0.596137
     36         17           0        0.587681   -1.457913    2.167823
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542298   0.000000
     3  C    1.546400   2.458680   0.000000
     4  H    1.083994   2.174116   2.190227   0.000000
     5  H    1.084110   2.181892   2.177061   1.750416   0.000000
     6  C    2.401006   2.310046   1.529325   3.071326   3.217649
     7  H    2.199485   3.287032   1.084408   2.363543   2.852875
     8  H    2.182216   3.104170   1.086395   2.976496   2.321680
     9  N    2.402204   1.480274   2.378644   3.241774   3.027797
    10  H    2.214173   1.082331   3.321779   2.839641   2.387734
    11  H    2.187217   1.083535   3.057276   2.347726   3.003921
    12  H    2.692776   2.025241   2.604141   3.703524   2.976934
    13  C    3.810171   3.668810   2.641378   4.531467   4.472264
    14  H    2.790548   2.589248   2.152857   3.117285   3.792626
    15  O    4.614624   4.111080   3.674113   5.403524   5.229191
    16  O    4.488939   4.709262   3.043428   5.106550   5.090187
    17  H    4.144596   4.659054   2.617038   4.639988   4.735006
    18  C    7.154995   6.053392   6.666527   7.823896   7.833433
    19  C    8.445367   7.302985   7.978401   9.179928   9.029866
    20  C    8.151173   6.981082   7.809725   8.989573   8.573476
    21  H    9.096254   7.860043   8.738963   9.768214   9.714660
    22  H    9.060575   8.031754   8.434156   9.812727   9.645401
    23  C    7.036535   5.737412   6.930256   7.830579   7.461252
    24  H    9.062124   7.846949   8.797164   9.909806   9.429705
    25  H    7.972516   6.949581   7.498483   8.879136   8.326540
    26  C    6.212168   4.999136   6.195847   7.108157   6.456305
    27  N    6.374725   5.090631   6.186376   7.054306   6.986426
    28  H    6.728670   5.805705   6.047572   7.449106   7.385326
    29  H    7.400329   6.316170   6.908404   7.945193   8.186465
    30  H    7.598726   6.196522   7.670445   8.335257   8.005057
    31  H    6.720675   5.345781   6.681887   7.288135   7.384878
    32  O    5.001923   3.843318   5.007888   5.918906   5.250264
    33  O    7.002889   5.869323   7.049053   7.949406   7.070970
    34  H    7.918415   6.738746   7.944420   8.846303   8.016320
    35  Cu   4.349781   3.112687   4.235578   5.045812   4.997815
    36  Cl   4.808596   3.687708   4.789527   5.053534   5.742777
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.184018   0.000000
     8  H    2.165782   1.759318   0.000000
     9  N    1.471583   3.313009   2.831555   0.000000
    10  H    3.249346   4.219384   3.746383   2.105302   0.000000
    11  H    2.702553   3.646862   3.909179   2.081938   1.760654
    12  H    2.024522   3.655468   2.653630   1.014638   2.277993
    13  C    1.506424   3.113304   2.806381   2.422277   4.469020
    14  H    1.089920   2.406386   3.040621   2.067941   3.629926
    15  O    2.364065   4.270963   3.780564   2.667173   4.741396
    16  O    2.434475   3.151336   3.018367   3.622920   5.560960
    17  H    2.466099   2.454457   2.623449   3.828143   5.568108
    18  C    5.167521   7.282798   6.970973   4.813483   6.395572
    19  C    6.522229   8.654195   8.169012   6.054886   7.506170
    20  C    6.476936   8.625919   7.867403   5.766321   6.993961
    21  H    7.258162   9.402811   9.012634   6.721920   8.022886
    22  H    6.994279   9.051004   8.556953   6.700454   8.303440
    23  C    5.632689   7.799387   7.097509   4.690882   5.660200
    24  H    7.497111   9.645623   8.826586   6.700430   7.757326
    25  H    6.247897   8.319069   7.420564   5.640793   6.992364
    26  C    5.115064   7.170303   6.213022   4.007543   4.765380
    27  N    4.758881   6.934116   6.532485   4.019033   5.254938
    28  H    4.583547   6.633830   6.256870   4.437297   6.240025
    29  H    5.379462   7.403664   7.345858   5.178100   6.761940
    30  H    6.405099   8.552942   7.897013   5.342062   5.995591
    31  H    5.262481   7.386179   7.147650   4.483181   5.480754
    32  O    4.008339   6.004071   5.042340   2.839056   3.666172
    33  O    6.130805   8.072073   6.917532   4.985397   5.465957
    34  H    6.954413   8.950020   7.831603   5.837093   6.340701
    35  Cu   2.884624   5.029310   4.664182   2.013831   3.433146
    36  Cl   3.487029   5.209534   5.599266   3.207133   4.290716
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.892900   0.000000
    13  C    4.075377   2.610931   0.000000
    14  H    2.525007   2.900836   2.080077   0.000000
    15  O    4.481657   2.745954   1.209731   2.832942   0.000000
    16  O    5.119620   3.727884   1.314983   2.865361   2.189355
    17  H    5.062678   3.984311   1.909368   2.834443   3.002338
    18  C    6.025905   5.053558   4.479539   5.156523   3.386588
    19  C    7.346914   6.131028   5.745325   6.614780   4.571135
    20  C    7.194357   5.625448   5.797670   6.779550   4.614528
    21  H    7.787898   6.881818   6.604793   7.243058   5.469654
    22  H    8.120213   6.733228   6.021896   7.110438   4.848248
    23  C    5.896479   4.632390   5.293512   5.899791   4.235236
    24  H    8.062044   6.511734   6.855039   7.813276   5.677540
    25  H    7.303059   5.355815   5.416270   6.688434   4.235537
    26  C    5.399764   3.678128   4.912075   5.617949   3.998763
    27  N    5.063097   4.256081   4.461748   4.807970   3.473047
    28  H    5.907013   4.595505   3.662114   4.688197   2.525113
    29  H    6.116396   5.597619   4.770886   5.148121   3.828377
    30  H    6.259463   5.335032   6.227536   6.599776   5.224308
    31  H    5.130078   4.862548   5.152144   5.142498   4.271703
    32  O    4.344401   2.466025   3.989031   4.588486   3.275037
    33  O    6.383664   4.466005   5.914359   6.745384   5.034717
    34  H    7.182932   5.375028   6.654932   7.511432   5.686785
    35  Cu   3.193009   2.439301   3.028624   3.031621   2.453931
    36  Cl   3.076679   4.095716   3.935480   2.853399   3.746809
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.959463   0.000000
    18  C    5.375410   6.211714   0.000000
    19  C    6.574099   7.465161   1.518145   0.000000
    20  C    6.727095   7.600989   2.375161   1.525633   0.000000
    21  H    7.478675   8.341246   2.154995   1.086964   2.162356
    22  H    6.666141   7.595989   2.175721   1.084320   2.181537
    23  C    6.422773   7.192141   2.398322   2.402442   1.546163
    24  H    7.783627   8.657878   3.336859   2.192607   1.083529
    25  H    6.232430   7.127160   2.779558   2.155624   1.086638
    26  C    6.067775   6.759707   3.464687   3.680778   2.551767
    27  N    5.602595   6.337791   1.493761   2.380595   2.430405
    28  H    4.441342   5.324504   1.084247   2.158548   2.759707
    29  H    5.597489   6.375365   1.082016   2.202933   3.348450
    30  H    7.404490   8.136344   3.141369   2.960366   2.180346
    31  H    6.312033   6.987394   2.047443   2.817677   3.058555
    32  O    5.195585   5.791840   3.727324   4.358181   3.492289
    33  O    6.995746   7.676745   4.566748   4.457368   3.051488
    34  H    7.714190   8.445509   4.688184   4.273310   2.784664
    35  Cu   4.322572   4.868320   2.973340   4.201952   4.055833
    36  Cl   5.006056   5.353437   3.740152   5.159352   5.567498
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.760961   0.000000
    23  C    2.809490   3.360156   0.000000
    24  H    2.434766   2.700345   2.190578   0.000000
    25  H    3.040898   2.411948   2.180681   1.759049   0.000000
    26  C    4.262910   4.477898   1.505244   3.112480   2.604731
    27  N    2.778867   3.335848   1.482071   3.311323   2.978864
    28  H    3.046064   2.434183   2.901095   3.812178   2.734144
    29  H    2.453149   2.708971   3.281013   4.210760   3.831899
    30  H    2.983829   3.981687   1.086339   2.368025   3.019091
    31  H    2.835484   3.835193   2.041711   3.751618   3.805599
    32  O    5.020397   5.113935   2.384743   4.223329   3.400075
    33  O    4.999179   5.150682   2.427098   3.237024   2.951311
    34  H    4.693316   4.939762   2.469715   2.652493   2.825951
    35  Cu   4.763219   4.973242   2.930462   4.997124   4.190311
    36  Cl   5.407411   5.904466   4.518684   6.475342   5.937697
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.433017   0.000000
    28  H    3.574612   2.107214   0.000000
    29  H    4.398574   2.111602   1.760483   0.000000
    30  H    2.102947   2.110132   3.843170   3.836821   0.000000
    31  H    3.107868   1.009436   2.885586   2.230235   2.169346
    32  O    1.220119   2.656314   3.620364   4.551191   3.041481
    33  O    1.302843   3.652742   4.652507   5.554205   2.717140
    34  H    1.906172   3.892841   4.906345   5.674989   2.541307
    35  Cu   2.786046   2.026418   2.903808   3.374305   3.579701
    36  Cl   4.854556   3.166676   3.914156   3.426141   4.889150
                   31         32         33         34         35
    31  H    0.000000
    32  O    3.351033   0.000000
    33  O    4.264475   2.172232   0.000000
    34  H    4.420237   2.998327   0.960653   0.000000
    35  Cu   2.496415   2.043406   4.036593   4.679911   0.000000
    36  Cl   2.965300   4.267218   6.130397   6.650193   2.275383
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.047575    1.383842   -0.413925
      2          6           0       -2.670299    1.394904   -1.107951
      3          6           0       -3.916384    0.372925    0.748911
      4          1           0       -4.822792    1.089064   -1.111913
      5          1           0       -4.302496    2.366990   -0.034809
      6          6           0       -2.577951   -0.305289    0.453179
      7          1           0       -4.738204   -0.334156    0.773193
      8          1           0       -3.881780    0.888105    1.704759
      9          7           0       -1.746061    0.748620   -0.149143
     10          1           0       -2.307737    2.386290   -1.346997
     11          1           0       -2.674160    0.797816   -2.012119
     12          1           0       -1.543099    1.430544    0.574235
     13          6           0       -1.792627   -0.979144    1.547939
     14          1           0       -2.719786   -1.068449   -0.311932
     15          8           0       -0.583202   -0.952119    1.544687
     16          8           0       -2.436958   -1.645964    2.480339
     17          1           0       -3.390936   -1.595997    2.390903
     18          6           0        2.379315   -1.719501    0.094309
     19          6           0        3.829646   -1.521941    0.497141
     20          6           0        3.882304   -0.034067    0.830331
     21          1           0        4.490986   -1.751202   -0.334460
     22          1           0        4.112128   -2.142720    1.340104
     23          6           0        2.941501    0.589867   -0.226181
     24          1           0        4.880746    0.382668    0.771331
     25          1           0        3.499618    0.137544    1.832770
     26          6           0        2.113113    1.728456    0.305935
     27          7           0        2.038835   -0.492001   -0.685844
     28          1           0        1.736733   -1.764377    0.966471
     29          1           0        2.193578   -2.591310   -0.519051
     30          1           0        3.511503    0.969796   -1.069320
     31          1           0        2.227184   -0.675559   -1.660417
     32          8           0        0.893534    1.692714    0.299706
     33          8           0        2.708059    2.782137    0.788837
     34          1           0        3.666893    2.740985    0.746440
     35         29           0        0.086382    0.043024   -0.596137
     36         17           0       -0.587681   -1.457913   -2.167823
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5260819      0.2324235      0.2234000
 Leave Link  202 at Thu Feb 24 13:32:10 2022, MaxMem=  1073741824 cpu:         0.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2164.6192310004 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2544
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.44D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     190
 GePol: Fraction of low-weight points (<1% of avg)   =       7.47%
 GePol: Cavity surface area                          =    336.990 Ang**2
 GePol: Cavity volume                                =    369.096 Ang**3
 Leave Link  301 at Thu Feb 24 13:32:11 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  2.93D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  6.83D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   484   484   484   484   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Thu Feb 24 13:32:13 2022, MaxMem=  1073741824 cpu:         4.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Feb 24 13:32:14 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2902.85034863501    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Thu Feb 24 13:32:25 2022, MaxMem=  1073741824 cpu:        40.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19415808.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.00D-15 for   2512.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.68D-15 for   1689   1101.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.22D-15 for   2512.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.02D-12 for   2139   2030.
 E= -2899.62328343220    
 DIIS: error= 5.85D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2899.62328343220     IErMin= 1 ErrMin= 5.85D-02
 ErrMax= 5.85D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D+01 BMatP= 2.09D+01
 IDIUse=3 WtCom= 4.15D-01 WtEn= 5.85D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=    -0.303 Goal=   None    Shift=    0.000
 Gap=     1.792 Goal=   None    Shift=    0.000
 GapD=   -0.303 DampG=0.250 DampE=0.250 DampFc=0.1250 IDamp=-1.
 Damping current iteration by 1.25D-01
 RMSDP=4.89D-01 MaxDP=7.67D+01              OVMax= 9.13D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.97D-02    CP:  1.55D+00
 E= -2900.39616390902     Delta-E=       -0.772880476822 Rises=F Damp=T
 DIIS: error= 3.66D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2900.39616390902     IErMin= 2 ErrMin= 3.66D-02
 ErrMax= 3.66D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D+00 BMatP= 2.09D+01
 IDIUse=3 WtCom= 6.34D-01 WtEn= 3.66D-01
 Coeff-Com: -0.178D+01 0.278D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.113D+01 0.213D+01
 Gap=     0.356 Goal=   None    Shift=    0.000
 Gap=     0.036 Goal=   None    Shift=    0.000
 RMSDP=8.62D-02 MaxDP=1.35D+01 DE=-7.73D-01 OVMax= 7.46D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.51D-02    CP:  7.02D-01  7.95D-01
 E= -2900.91543866267     Delta-E=       -0.519274753646 Rises=F Damp=F
 DIIS: error= 5.14D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2900.91543866267     IErMin= 2 ErrMin= 3.66D-02
 ErrMax= 5.14D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D+01 BMatP= 8.94D+00
 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
 EnCoef did   100 forward-backward iterations
 Coeff-En:   0.367D+00 0.155D-01 0.618D+00
 Coeff:      0.367D+00 0.155D-01 0.618D+00
 Gap=     0.260 Goal=   None    Shift=    0.000
 Gap=     0.112 Goal=   None    Shift=    0.000
 RMSDP=3.46D-02 MaxDP=3.37D+00 DE=-5.19D-01 OVMax= 4.80D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.11D-02    CP:  5.15D-01  3.52D-02  3.90D-01
 E= -2902.23862241113     Delta-E=       -1.323183748464 Rises=F Damp=F
 DIIS: error= 1.42D-02 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.23862241113     IErMin= 4 ErrMin= 1.42D-02
 ErrMax= 1.42D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.19D-01 BMatP= 8.94D+00
 IDIUse=3 WtCom= 8.58D-01 WtEn= 1.42D-01
 Coeff-Com: -0.433D+00 0.625D+00 0.120D+00 0.688D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.372D+00 0.536D+00 0.103D+00 0.732D+00
 Gap=     0.354 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=1.24D-02 MaxDP=1.81D+00 DE=-1.32D+00 OVMax= 5.24D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.62D-03    CP:  4.02D-01  7.56D-02  5.48D-01  7.90D-01
 E= -2902.29590381436     Delta-E=       -0.057281403231 Rises=F Damp=F
 DIIS: error= 6.32D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.29590381436     IErMin= 5 ErrMin= 6.32D-03
 ErrMax= 6.32D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-01 BMatP= 8.19D-01
 IDIUse=3 WtCom= 9.37D-01 WtEn= 6.32D-02
 Coeff-Com: -0.124D+00 0.162D+00 0.136D-01 0.395D+00 0.555D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.194D+00 0.806D+00
 Coeff:     -0.117D+00 0.152D+00 0.127D-01 0.382D+00 0.570D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=3.53D-03 MaxDP=4.68D-01 DE=-5.73D-02 OVMax= 5.53D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.59D-03    CP:  4.25D-01  4.35D-02  4.99D-01  9.14D-01  8.07D-01
 E= -2902.32146323886     Delta-E=       -0.025559424497 Rises=F Damp=F
 DIIS: error= 1.13D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.32146323886     IErMin= 6 ErrMin= 1.13D-03
 ErrMax= 1.13D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-03 BMatP= 2.00D-01
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.13D-02
 Coeff-Com: -0.144D-01 0.179D-01-0.139D-02 0.533D-02 0.138D+00 0.855D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.143D-01 0.177D-01-0.137D-02 0.527D-02 0.137D+00 0.856D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.31D-03 MaxDP=2.36D-01 DE=-2.56D-02 OVMax= 2.43D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.03D-04    CP:  4.15D-01  4.80D-02  5.17D-01  9.12D-01  8.09D-01
                    CP:  1.27D+00
 E= -2902.32416315069     Delta-E=       -0.002699911832 Rises=F Damp=F
 DIIS: error= 6.86D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32416315069     IErMin= 7 ErrMin= 6.86D-04
 ErrMax= 6.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-03 BMatP= 9.14D-03
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.86D-03
 Coeff-Com:  0.862D-02-0.113D-01 0.142D-02-0.802D-01-0.800D-01 0.347D+00
 Coeff-Com:  0.814D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.856D-02-0.112D-01 0.141D-02-0.797D-01-0.794D-01 0.345D+00
 Coeff:      0.816D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.298 Goal=   None    Shift=    0.000
 RMSDP=4.85D-04 MaxDP=7.85D-02 DE=-2.70D-03 OVMax= 1.67D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.29D-04    CP:  4.13D-01  5.28D-02  5.25D-01  9.17D-01  8.10D-01
                    CP:  1.40D+00  1.25D+00
 E= -2902.32511583574     Delta-E=       -0.000952685046 Rises=F Damp=F
 DIIS: error= 2.44D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32511583574     IErMin= 8 ErrMin= 2.44D-04
 ErrMax= 2.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-04 BMatP= 2.28D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.44D-03
 Coeff-Com: -0.919D-03 0.135D-02 0.342D-02-0.200D-01-0.434D-01-0.648D-01
 Coeff-Com:  0.268D+00 0.856D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.917D-03 0.134D-02 0.341D-02-0.199D-01-0.433D-01-0.646D-01
 Coeff:      0.268D+00 0.856D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.31D-04 MaxDP=5.23D-02 DE=-9.53D-04 OVMax= 8.29D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.89D-05    CP:  4.10D-01  5.37D-02  5.30D-01  9.13D-01  8.06D-01
                    CP:  1.44D+00  1.41D+00  1.14D+00
 E= -2902.32531703975     Delta-E=       -0.000201204008 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.32531703975     IErMin= 9 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 4.94D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com: -0.361D-02 0.475D-02 0.238D-02 0.435D-02-0.441D-02-0.957D-01
 Coeff-Com: -0.298D-01 0.356D+00 0.766D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.361D-02 0.474D-02 0.238D-02 0.434D-02-0.440D-02-0.956D-01
 Coeff:     -0.298D-01 0.355D+00 0.767D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.82D-04 MaxDP=2.64D-02 DE=-2.01D-04 OVMax= 4.30D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.28D-05    CP:  4.09D-01  5.42D-02  5.33D-01  9.09D-01  8.03D-01
                    CP:  1.43D+00  1.48D+00  1.20D+00  1.50D+00
 E= -2902.32536951985     Delta-E=       -0.000052480101 Rises=F Damp=F
 DIIS: error= 6.52D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32536951985     IErMin=10 ErrMin= 6.52D-05
 ErrMax= 6.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-05 BMatP= 1.56D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-02 0.122D-02 0.272D-03 0.314D-02 0.709D-02-0.420D-02
 Coeff-Com: -0.585D-01-0.116D+00 0.127D+00 0.104D+01
 Coeff:     -0.104D-02 0.122D-02 0.272D-03 0.314D-02 0.709D-02-0.420D-02
 Coeff:     -0.585D-01-0.116D+00 0.127D+00 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.11D-04 MaxDP=1.74D-02 DE=-5.25D-05 OVMax= 2.78D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.59D-05    CP:  4.08D-01  5.47D-02  5.35D-01  9.06D-01  7.99D-01
                    CP:  1.41D+00  1.50D+00  1.23D+00  1.96D+00  1.59D+00
 E= -2902.32538557775     Delta-E=       -0.000016057904 Rises=F Damp=F
 DIIS: error= 4.41D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.32538557775     IErMin=11 ErrMin= 4.41D-05
 ErrMax= 4.41D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-06 BMatP= 2.46D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.574D-03-0.827D-03-0.250D-03-0.291D-04 0.208D-02 0.142D-01
 Coeff-Com: -0.630D-02-0.728D-01-0.101D+00 0.227D+00 0.937D+00
 Coeff:      0.574D-03-0.827D-03-0.250D-03-0.291D-04 0.208D-02 0.142D-01
 Coeff:     -0.630D-02-0.728D-01-0.101D+00 0.227D+00 0.937D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.34D-05 MaxDP=6.67D-03 DE=-1.61D-05 OVMax= 1.76D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.44D-05    CP:  4.08D-01  5.46D-02  5.35D-01  9.05D-01  7.99D-01
                    CP:  1.40D+00  1.50D+00  1.21D+00  2.16D+00  1.96D+00
                    CP:  1.35D+00
 E= -2902.32539192095     Delta-E=       -0.000006343201 Rises=F Damp=F
 DIIS: error= 3.74D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2902.32539192095     IErMin=12 ErrMin= 3.74D-05
 ErrMax= 3.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-06 BMatP= 4.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.425D-04 0.413D-04-0.132D-03-0.907D-03-0.242D-02 0.128D-02
 Coeff-Com:  0.215D-01 0.473D-01-0.423D-01-0.388D+00-0.407D-01 0.140D+01
 Coeff:      0.425D-04 0.413D-04-0.132D-03-0.907D-03-0.242D-02 0.128D-02
 Coeff:      0.215D-01 0.473D-01-0.423D-01-0.388D+00-0.407D-01 0.140D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.68D-05 MaxDP=5.97D-03 DE=-6.34D-06 OVMax= 2.49D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.38D-06    CP:  4.08D-01  5.46D-02  5.35D-01  9.04D-01  7.99D-01
                    CP:  1.38D+00  1.50D+00  1.19D+00  2.33D+00  2.32D+00
                    CP:  1.95D+00  2.22D+00
 E= -2902.32539882335     Delta-E=       -0.000006902396 Rises=F Damp=F
 DIIS: error= 3.04D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2902.32539882335     IErMin=13 ErrMin= 3.04D-05
 ErrMax= 3.04D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-06 BMatP= 2.46D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-03 0.350D-03 0.795D-04 0.222D-03-0.152D-02-0.103D-01
 Coeff-Com:  0.182D-02 0.451D-01 0.854D-01-0.146D+00-0.755D+00-0.101D+00
 Coeff-Com:  0.188D+01
 Coeff:     -0.229D-03 0.350D-03 0.795D-04 0.222D-03-0.152D-02-0.103D-01
 Coeff:      0.182D-02 0.451D-01 0.854D-01-0.146D+00-0.755D+00-0.101D+00
 Coeff:      0.188D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.32D-05 MaxDP=6.23D-03 DE=-6.90D-06 OVMax= 4.01D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.14D-05    CP:  4.08D-01  5.47D-02  5.35D-01  9.03D-01  7.99D-01
                    CP:  1.37D+00  1.50D+00  1.17D+00  2.55D+00  2.74D+00
                    CP:  2.77D+00  3.00D+00  2.98D+00
 E= -2902.32540631021     Delta-E=       -0.000007486862 Rises=F Damp=F
 DIIS: error= 1.72D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2902.32540631021     IErMin=14 ErrMin= 1.72D-05
 ErrMax= 1.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-07 BMatP= 1.59D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.486D-04 0.161D-04 0.989D-04 0.713D-03 0.116D-02-0.254D-02
 Coeff-Com: -0.141D-01-0.249D-01 0.424D-01 0.228D+00-0.104D+00-0.907D+00
 Coeff-Com:  0.300D+00 0.148D+01
 Coeff:     -0.486D-04 0.161D-04 0.989D-04 0.713D-03 0.116D-02-0.254D-02
 Coeff:     -0.141D-01-0.249D-01 0.424D-01 0.228D+00-0.104D+00-0.907D+00
 Coeff:      0.300D+00 0.148D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.15D-05 MaxDP=4.64D-03 DE=-7.49D-06 OVMax= 3.44D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.19D-05    CP:  4.07D-01  5.48D-02  5.35D-01  9.03D-01  8.01D-01
                    CP:  1.36D+00  1.51D+00  1.18D+00  2.70D+00  2.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.30D+00
 E= -2902.32540931940     Delta-E=       -0.000003009190 Rises=F Damp=F
 DIIS: error= 4.81D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2902.32540931940     IErMin=15 ErrMin= 4.81D-06
 ErrMax= 4.81D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-07 BMatP= 5.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.577D-04 0.510D-04 0.197D-04 0.808D-04 0.799D-03 0.209D-02
 Coeff-Com: -0.479D-02-0.208D-01-0.117D-01 0.113D+00 0.173D+00-0.282D+00
 Coeff-Com: -0.391D+00 0.485D+00 0.938D+00
 Coeff:     -0.577D-04 0.510D-04 0.197D-04 0.808D-04 0.799D-03 0.209D-02
 Coeff:     -0.479D-02-0.208D-01-0.117D-01 0.113D+00 0.173D+00-0.282D+00
 Coeff:     -0.391D+00 0.485D+00 0.938D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.77D-05 MaxDP=1.50D-03 DE=-3.01D-06 OVMax= 1.12D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.24D-06    CP:  4.07D-01  5.49D-02  5.35D-01  9.02D-01  8.01D-01
                    CP:  1.35D+00  1.51D+00  1.18D+00  2.74D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.75D+00  1.39D+00
 E= -2902.32540964950     Delta-E=       -0.000000330098 Rises=F Damp=F
 DIIS: error= 1.64D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2902.32540964950     IErMin=16 ErrMin= 1.64D-06
 ErrMax= 1.64D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-08 BMatP= 1.67D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.374D-05-0.680D-05-0.140D-04-0.124D-03 0.174D-04 0.107D-02
 Coeff-Com:  0.169D-02-0.373D-03-0.125D-01-0.141D-01 0.784D-01 0.106D+00
 Coeff-Com: -0.182D+00-0.186D+00 0.278D+00 0.930D+00
 Coeff:      0.374D-05-0.680D-05-0.140D-04-0.124D-03 0.174D-04 0.107D-02
 Coeff:      0.169D-02-0.373D-03-0.125D-01-0.141D-01 0.784D-01 0.106D+00
 Coeff:     -0.182D+00-0.186D+00 0.278D+00 0.930D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.16D-06 MaxDP=5.71D-04 DE=-3.30D-07 OVMax= 3.17D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  4.07D-01  5.50D-02  5.35D-01  9.03D-01  8.01D-01
                    CP:  1.35D+00  1.51D+00  1.18D+00  2.75D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.88D+00  1.51D+00
                    CP:  1.31D+00
 E= -2902.32540968775     Delta-E=       -0.000000038254 Rises=F Damp=F
 DIIS: error= 1.13D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2902.32540968775     IErMin=17 ErrMin= 1.13D-06
 ErrMax= 1.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.85D-09 BMatP= 2.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.985D-05-0.605D-05-0.109D-04-0.143D-04-0.148D-03-0.206D-03
 Coeff-Com:  0.141D-02 0.458D-02 0.105D-03-0.270D-01-0.190D-01 0.881D-01
 Coeff-Com:  0.380D-01-0.151D+00-0.142D+00 0.235D+00 0.972D+00
 Coeff:      0.985D-05-0.605D-05-0.109D-04-0.143D-04-0.148D-03-0.206D-03
 Coeff:      0.141D-02 0.458D-02 0.105D-03-0.270D-01-0.190D-01 0.881D-01
 Coeff:      0.380D-01-0.151D+00-0.142D+00 0.235D+00 0.972D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.77D-06 MaxDP=1.92D-04 DE=-3.83D-08 OVMax= 9.14D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.79D-07    CP:  4.07D-01  5.50D-02  5.35D-01  9.03D-01  8.02D-01
                    CP:  1.35D+00  1.51D+00  1.18D+00  2.75D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.92D+00  1.55D+00
                    CP:  1.42D+00  1.33D+00
 E= -2902.32540969604     Delta-E=       -0.000000008292 Rises=F Damp=F
 DIIS: error= 6.82D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2902.32540969604     IErMin=18 ErrMin= 6.82D-07
 ErrMax= 6.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 8.85D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.775D-05-0.799D-05-0.293D-06 0.282D-04-0.500D-04-0.281D-03
 Coeff-Com: -0.122D-03 0.109D-02 0.287D-02-0.335D-02-0.237D-01-0.345D-02
 Coeff-Com:  0.511D-01 0.118D-01-0.986D-01-0.180D+00 0.223D+00 0.102D+01
 Coeff:      0.775D-05-0.799D-05-0.293D-06 0.282D-04-0.500D-04-0.281D-03
 Coeff:     -0.122D-03 0.109D-02 0.287D-02-0.335D-02-0.237D-01-0.345D-02
 Coeff:      0.511D-01 0.118D-01-0.986D-01-0.180D+00 0.223D+00 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.66D-07 MaxDP=6.09D-05 DE=-8.29D-09 OVMax= 3.58D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.19D-07    CP:  4.07D-01  5.50D-02  5.35D-01  9.03D-01  8.02D-01
                    CP:  1.35D+00  1.51D+00  1.18D+00  2.75D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.56D+00
                    CP:  1.47D+00  1.38D+00  1.11D+00
 E= -2902.32540969872     Delta-E=       -0.000000002672 Rises=F Damp=F
 DIIS: error= 5.50D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2902.32540969872     IErMin=19 ErrMin= 5.50D-07
 ErrMax= 5.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-10 BMatP= 2.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-05-0.320D-05 0.410D-05 0.671D-05 0.672D-05-0.364D-04
 Coeff-Com: -0.330D-03-0.630D-03 0.717D-03 0.411D-02-0.412D-02-0.194D-01
 Coeff-Com:  0.947D-02 0.381D-01-0.252D-03-0.120D+00-0.172D+00 0.345D+00
 Coeff-Com:  0.920D+00
 Coeff:      0.157D-05-0.320D-05 0.410D-05 0.671D-05 0.672D-05-0.364D-04
 Coeff:     -0.330D-03-0.630D-03 0.717D-03 0.411D-02-0.412D-02-0.194D-01
 Coeff:      0.947D-02 0.381D-01-0.252D-03-0.120D+00-0.172D+00 0.345D+00
 Coeff:      0.920D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.05D-07 MaxDP=4.19D-05 DE=-2.67D-09 OVMax= 1.65D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.57D-07    CP:  4.07D-01  5.50D-02  5.35D-01  9.03D-01  8.02D-01
                    CP:  1.35D+00  1.51D+00  1.18D+00  2.75D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00  1.57D+00
                    CP:  1.51D+00  1.35D+00  1.05D+00  1.51D+00
 E= -2902.32540969984     Delta-E=       -0.000000001122 Rises=F Damp=F
 DIIS: error= 5.03D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32540969984     IErMin=20 ErrMin= 5.03D-07
 ErrMax= 5.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-10 BMatP= 9.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.513D-05 0.612D-05 0.180D-05-0.128D-04 0.140D-04 0.845D-04
 Coeff-Com: -0.404D-04-0.517D-03-0.758D-03 0.198D-02 0.564D-02-0.487D-02
 Coeff-Com: -0.111D-01 0.855D-02 0.268D-01 0.109D-01-0.132D+00-0.186D+00
 Coeff-Com:  0.370D+00 0.911D+00
 Coeff:     -0.513D-05 0.612D-05 0.180D-05-0.128D-04 0.140D-04 0.845D-04
 Coeff:     -0.404D-04-0.517D-03-0.758D-03 0.198D-02 0.564D-02-0.487D-02
 Coeff:     -0.111D-01 0.855D-02 0.268D-01 0.109D-01-0.132D+00-0.186D+00
 Coeff:      0.370D+00 0.911D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.34D-07 MaxDP=5.42D-05 DE=-1.12D-09 OVMax= 1.43D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2902.32540970024     Delta-E=       -0.000000000402 Rises=F Damp=F
 DIIS: error= 4.07D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32540970024     IErMin=20 ErrMin= 4.07D-07
 ErrMax= 4.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-10 BMatP= 4.90D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.443D-07-0.115D-05 0.253D-06 0.360D-05 0.301D-05 0.117D-03
 Coeff-Com:  0.239D-03-0.206D-03-0.105D-02 0.249D-02 0.643D-02-0.555D-02
 Coeff-Com: -0.147D-01 0.334D-02 0.603D-01 0.622D-01-0.209D+00-0.417D+00
 Coeff-Com:  0.145D+00 0.137D+01
 Coeff:      0.443D-07-0.115D-05 0.253D-06 0.360D-05 0.301D-05 0.117D-03
 Coeff:      0.239D-03-0.206D-03-0.105D-02 0.249D-02 0.643D-02-0.555D-02
 Coeff:     -0.147D-01 0.334D-02 0.603D-01 0.622D-01-0.209D+00-0.417D+00
 Coeff:      0.145D+00 0.137D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.29D-07 MaxDP=2.13D-05 DE=-4.02D-10 OVMax= 1.98D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.26D-07    CP:  1.00D+00
 E= -2902.32540970089     Delta-E=       -0.000000000647 Rises=F Damp=F
 DIIS: error= 3.08D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32540970089     IErMin=20 ErrMin= 3.08D-07
 ErrMax= 3.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 2.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-05 0.847D-05-0.384D-06-0.396D-04 0.449D-05 0.174D-03
 Coeff-Com:  0.307D-03-0.433D-03-0.122D-02 0.198D-02 0.154D-02-0.418D-02
 Coeff-Com: -0.593D-02 0.890D-02 0.521D-01 0.269D-01-0.220D+00-0.342D+00
 Coeff-Com:  0.227D+00 0.125D+01
 Coeff:     -0.111D-05 0.847D-05-0.384D-06-0.396D-04 0.449D-05 0.174D-03
 Coeff:      0.307D-03-0.433D-03-0.122D-02 0.198D-02 0.154D-02-0.418D-02
 Coeff:     -0.593D-02 0.890D-02 0.521D-01 0.269D-01-0.220D+00-0.342D+00
 Coeff:      0.227D+00 0.125D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.66D-07 MaxDP=1.36D-05 DE=-6.47D-10 OVMax= 1.68D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  1.00D+00  1.49D+00
 E= -2902.32540970137     Delta-E=       -0.000000000484 Rises=F Damp=F
 DIIS: error= 2.12D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32540970137     IErMin=20 ErrMin= 2.12D-07
 ErrMax= 2.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-11 BMatP= 1.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.478D-06-0.209D-05 0.191D-04-0.940D-04-0.269D-03 0.709D-04
 Coeff-Com:  0.851D-03-0.187D-02-0.441D-02 0.414D-02 0.108D-01-0.358D-02
 Coeff-Com: -0.490D-01-0.403D-01 0.199D+00 0.304D+00-0.232D+00-0.120D+01
 Coeff-Com:  0.378D+00 0.164D+01
 Coeff:      0.478D-06-0.209D-05 0.191D-04-0.940D-04-0.269D-03 0.709D-04
 Coeff:      0.851D-03-0.187D-02-0.441D-02 0.414D-02 0.108D-01-0.358D-02
 Coeff:     -0.490D-01-0.403D-01 0.199D+00 0.304D+00-0.232D+00-0.120D+01
 Coeff:      0.378D+00 0.164D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.22D-07 MaxDP=2.52D-05 DE=-4.84D-10 OVMax= 2.31D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.01D-08    CP:  1.00D+00  1.94D+00  2.56D+00
 E= -2902.32540970167     Delta-E=       -0.000000000295 Rises=F Damp=F
 DIIS: error= 9.19D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32540970167     IErMin=20 ErrMin= 9.19D-08
 ErrMax= 9.19D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 6.94D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-05 0.119D-04-0.236D-04-0.737D-04-0.952D-04 0.590D-04
 Coeff-Com: -0.422D-03-0.358D-03 0.136D-02 0.127D-02-0.156D-02-0.103D-01
 Coeff-Com: -0.115D-01 0.324D-01 0.100D+00 0.475D-01-0.255D+00-0.387D+00
 Coeff-Com:  0.299D+00 0.118D+01
 Coeff:      0.124D-05 0.119D-04-0.236D-04-0.737D-04-0.952D-04 0.590D-04
 Coeff:     -0.422D-03-0.358D-03 0.136D-02 0.127D-02-0.156D-02-0.103D-01
 Coeff:     -0.115D-01 0.324D-01 0.100D+00 0.475D-01-0.255D+00-0.387D+00
 Coeff:      0.299D+00 0.118D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.20D-07 MaxDP=1.19D-05 DE=-2.95D-10 OVMax= 1.16D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.21D-08    CP:  1.00D+00  2.19D+00  3.00D+00  1.57D+00
 E= -2902.32540970171     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 4.50D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32540970171     IErMin=20 ErrMin= 4.50D-08
 ErrMax= 4.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-12 BMatP= 1.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.117D-04 0.230D-04 0.108D-03 0.259D-04-0.251D-03 0.107D-03
 Coeff-Com:  0.949D-03-0.226D-03-0.267D-02-0.109D-03 0.114D-01 0.968D-02
 Coeff-Com: -0.516D-01-0.663D-01 0.829D-01 0.341D+00-0.253D+00-0.489D+00
 Coeff-Com:  0.345D+00 0.107D+01
 Coeff:     -0.117D-04 0.230D-04 0.108D-03 0.259D-04-0.251D-03 0.107D-03
 Coeff:      0.949D-03-0.226D-03-0.267D-02-0.109D-03 0.114D-01 0.968D-02
 Coeff:     -0.516D-01-0.663D-01 0.829D-01 0.341D+00-0.253D+00-0.489D+00
 Coeff:      0.345D+00 0.107D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.51D-08 MaxDP=5.93D-06 DE=-4.37D-11 OVMax= 5.51D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.09D-08    CP:  1.00D+00  2.28D+00  3.00D+00  1.71D+00  1.58D+00
 E= -2902.32540970177     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 2.77D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32540970177     IErMin=20 ErrMin= 2.77D-08
 ErrMax= 2.77D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 6.48D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.901D-05 0.167D-04-0.291D-05-0.207D-04 0.311D-03 0.176D-03
 Coeff-Com: -0.632D-03-0.604D-03 0.519D-03 0.439D-02 0.344D-02-0.173D-01
 Coeff-Com: -0.304D-01 0.807D-02 0.118D+00 0.191D-01-0.161D+00-0.147D+00
 Coeff-Com:  0.223D+00 0.979D+00
 Coeff:      0.901D-05 0.167D-04-0.291D-05-0.207D-04 0.311D-03 0.176D-03
 Coeff:     -0.632D-03-0.604D-03 0.519D-03 0.439D-02 0.344D-02-0.173D-01
 Coeff:     -0.304D-01 0.807D-02 0.118D+00 0.191D-01-0.161D+00-0.147D+00
 Coeff:      0.223D+00 0.979D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.57D-08 MaxDP=1.67D-06 DE=-5.91D-11 OVMax= 1.79D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  9.79D-09    CP:  1.00D+00  2.33D+00  3.00D+00  1.70D+00  1.58D+00
                    CP:  1.16D+00
 E= -2902.32540970179     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 2.15D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2902.32540970179     IErMin=20 ErrMin= 2.15D-08
 ErrMax= 2.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-13 BMatP= 1.38D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.361D-05-0.842D-06-0.749D-05 0.841D-04 0.877D-04-0.206D-03
 Coeff-Com: -0.152D-03 0.182D-03 0.874D-03 0.850D-03-0.187D-02-0.597D-02
 Coeff-Com: -0.505D-02-0.127D-02 0.379D-01 0.182D-01-0.807D-01-0.133D+00
 Coeff-Com:  0.164D+00 0.101D+01
 Coeff:     -0.361D-05-0.842D-06-0.749D-05 0.841D-04 0.877D-04-0.206D-03
 Coeff:     -0.152D-03 0.182D-03 0.874D-03 0.850D-03-0.187D-02-0.597D-02
 Coeff:     -0.505D-02-0.127D-02 0.379D-01 0.182D-01-0.807D-01-0.133D+00
 Coeff:      0.164D+00 0.101D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.34D-08 MaxDP=2.55D-06 DE=-2.27D-11 OVMax= 9.31D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.67D-09    CP:  1.00D+00  2.36D+00  3.00D+00  1.68D+00  1.49D+00
                    CP:  1.12D+00  1.59D+00
 E= -2902.32540970169     Delta-E=        0.000000000102 Rises=F Damp=F
 DIIS: error= 1.73D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2902.32540970179     IErMin=20 ErrMin= 1.73D-08
 ErrMax= 1.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-13 BMatP= 6.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.695D-05-0.575D-04-0.173D-03 0.706D-04 0.300D-03 0.245D-03
 Coeff-Com: -0.275D-03-0.259D-02-0.244D-02 0.109D-01 0.209D-01-0.510D-02
 Coeff-Com: -0.792D-01-0.793D-02 0.103D+00 0.804D-01-0.141D+00-0.506D+00
 Coeff-Com: -0.271D-01 0.156D+01
 Coeff:     -0.695D-05-0.575D-04-0.173D-03 0.706D-04 0.300D-03 0.245D-03
 Coeff:     -0.275D-03-0.259D-02-0.244D-02 0.109D-01 0.209D-01-0.510D-02
 Coeff:     -0.792D-01-0.793D-02 0.103D+00 0.804D-01-0.141D+00-0.506D+00
 Coeff:     -0.271D-01 0.156D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.31D-08 MaxDP=2.23D-06 DE= 1.02D-10 OVMax= 1.17D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  5.28D-09    CP:  1.00D+00  2.37D+00  3.00D+00  1.64D+00  1.38D+00
                    CP:  1.15D+00  2.14D+00  1.55D+00
 E= -2902.32540970178     Delta-E=       -0.000000000090 Rises=F Damp=F
 DIIS: error= 1.24D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2902.32540970179     IErMin=20 ErrMin= 1.24D-08
 ErrMax= 1.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-13 BMatP= 3.98D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.230D-04-0.328D-04-0.518D-04 0.110D-03-0.423D-04-0.138D-03
 Coeff-Com:  0.284D-03 0.730D-03-0.194D-02-0.441D-02 0.377D-02 0.262D-01
 Coeff-Com: -0.233D-01-0.374D-01 0.344D-01 0.120D+00-0.658D-01-0.683D+00
 Coeff-Com: -0.464D-01 0.168D+01
 Coeff:      0.230D-04-0.328D-04-0.518D-04 0.110D-03-0.423D-04-0.138D-03
 Coeff:      0.284D-03 0.730D-03-0.194D-02-0.441D-02 0.377D-02 0.262D-01
 Coeff:     -0.233D-01-0.374D-01 0.344D-01 0.120D+00-0.658D-01-0.683D+00
 Coeff:     -0.464D-01 0.168D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.06D-09 MaxDP=9.24D-07 DE=-9.00D-11 OVMax= 1.27D-06

 Error on total polarization charges =  0.01490
 SCF Done:  E(UBHandHLYP) =  -2902.32540970     A.U. after   29 cycles
            NFock= 29  Conv=0.91D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892817218019D+03 PE=-1.119210595511D+04 EE= 3.232344096390D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Thu Feb 24 14:01:20 2022, MaxMem=  1073741824 cpu:      6934.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.71964304D+02


 **** Warning!!: The largest beta MO coefficient is  0.71439577D+02

 Leave Link  801 at Thu Feb 24 14:01:20 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Thu Feb 24 14:01:22 2022, MaxMem=  1073741824 cpu:         3.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Feb 24 14:01:23 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     238
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Feb 24 15:09:37 2022, MaxMem=  1073741824 cpu:      8235.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.56D+02 2.21D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.36D+01 7.04D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.18D-01 9.51D-02.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 3.98D-03 4.88D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.71D-05 6.44D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 4.31D-07 3.75D-05.
    106 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 3.83D-09 3.78D-06.
     41 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 3.13D-11 4.89D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 2.36D-13 2.46D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 5.17D-15 3.92D-09.
      2 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 2.46D-15 3.06D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   803 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.11 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Feb 24 17:38:31 2022, MaxMem=  1073741824 cpu:     35693.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41975-102.75224 -39.82074 -34.88688 -34.87651
 Alpha  occ. eigenvalues --  -34.85000 -19.80315 -19.78893 -19.76120 -19.73458
 Alpha  occ. eigenvalues --  -14.88122 -14.87925 -10.79799 -10.78048 -10.68101
 Alpha  occ. eigenvalues --  -10.67046 -10.64038 -10.63918 -10.62202 -10.61650
 Alpha  occ. eigenvalues --  -10.60718 -10.60519  -9.82983  -7.48068  -7.47737
 Alpha  occ. eigenvalues --   -7.47719  -4.80177  -3.25565  -3.23546  -3.18120
 Alpha  occ. eigenvalues --   -1.32049  -1.29975  -1.22915  -1.20797  -1.11212
 Alpha  occ. eigenvalues --   -1.10809  -0.92206  -0.91065  -0.89822  -0.88733
 Alpha  occ. eigenvalues --   -0.87098  -0.79017  -0.77776  -0.75294  -0.74589
 Alpha  occ. eigenvalues --   -0.71376  -0.70782  -0.67440  -0.66365  -0.65102
 Alpha  occ. eigenvalues --   -0.63343  -0.62594  -0.59732  -0.58994  -0.58798
 Alpha  occ. eigenvalues --   -0.57391  -0.56840  -0.56477  -0.55433  -0.55048
 Alpha  occ. eigenvalues --   -0.54255  -0.54144  -0.53648  -0.53118  -0.51944
 Alpha  occ. eigenvalues --   -0.51629  -0.49107  -0.48083  -0.47317  -0.46327
 Alpha  occ. eigenvalues --   -0.45812  -0.45259  -0.44713  -0.43837  -0.43515
 Alpha  occ. eigenvalues --   -0.42866  -0.42644  -0.42059  -0.40923  -0.40732
 Alpha  occ. eigenvalues --   -0.39903  -0.38574  -0.34665  -0.34540  -0.34044
 Alpha virt. eigenvalues --   -0.00484   0.00272   0.01243   0.01932   0.02104
 Alpha virt. eigenvalues --    0.02204   0.02837   0.03190   0.03254   0.04651
 Alpha virt. eigenvalues --    0.04896   0.05235   0.05373   0.05641   0.06031
 Alpha virt. eigenvalues --    0.06370   0.06520   0.07683   0.08009   0.08210
 Alpha virt. eigenvalues --    0.08606   0.09236   0.09810   0.10030   0.10144
 Alpha virt. eigenvalues --    0.10750   0.11152   0.11518   0.11719   0.12367
 Alpha virt. eigenvalues --    0.12661   0.12981   0.13364   0.13524   0.13810
 Alpha virt. eigenvalues --    0.14138   0.14600   0.14847   0.15180   0.15749
 Alpha virt. eigenvalues --    0.16123   0.16387   0.16569   0.16866   0.17051
 Alpha virt. eigenvalues --    0.17413   0.17551   0.17979   0.18118   0.18290
 Alpha virt. eigenvalues --    0.18396   0.18583   0.18829   0.19290   0.19606
 Alpha virt. eigenvalues --    0.19843   0.19994   0.20148   0.20573   0.21094
 Alpha virt. eigenvalues --    0.21172   0.21296   0.21411   0.21895   0.22215
 Alpha virt. eigenvalues --    0.22585   0.22902   0.23392   0.23826   0.24244
 Alpha virt. eigenvalues --    0.24834   0.25333   0.25987   0.26313   0.26936
 Alpha virt. eigenvalues --    0.27429   0.27714   0.28053   0.28738   0.29064
 Alpha virt. eigenvalues --    0.29636   0.30012   0.30537   0.30894   0.31555
 Alpha virt. eigenvalues --    0.32012   0.32130   0.32740   0.33144   0.33751
 Alpha virt. eigenvalues --    0.34079   0.34130   0.34441   0.34689   0.35527
 Alpha virt. eigenvalues --    0.35850   0.36008   0.36549   0.37096   0.37855
 Alpha virt. eigenvalues --    0.38684   0.38847   0.39075   0.39245   0.40333
 Alpha virt. eigenvalues --    0.40839   0.41136   0.41429   0.42249   0.42695
 Alpha virt. eigenvalues --    0.42974   0.44048   0.44341   0.44957   0.45241
 Alpha virt. eigenvalues --    0.46496   0.46912   0.47265   0.47577   0.47930
 Alpha virt. eigenvalues --    0.48305   0.48953   0.49871   0.50375   0.50592
 Alpha virt. eigenvalues --    0.52011   0.53172   0.55124   0.56378   0.56918
 Alpha virt. eigenvalues --    0.58593   0.59552   0.61964   0.63003   0.65020
 Alpha virt. eigenvalues --    0.67293   0.71520   0.72761   0.74383   0.76200
 Alpha virt. eigenvalues --    0.76369   0.77713   0.77805   0.78646   0.80185
 Alpha virt. eigenvalues --    0.80256   0.81103   0.81406   0.82281   0.82990
 Alpha virt. eigenvalues --    0.83428   0.84268   0.84402   0.85041   0.85461
 Alpha virt. eigenvalues --    0.86704   0.86956   0.87503   0.88590   0.89583
 Alpha virt. eigenvalues --    0.90820   0.91460   0.94714   0.95442   0.98043
 Alpha virt. eigenvalues --    0.98626   0.99860   1.01045   1.01205   1.02935
 Alpha virt. eigenvalues --    1.03961   1.05956   1.06419   1.07978   1.08263
 Alpha virt. eigenvalues --    1.09545   1.10568   1.11545   1.11941   1.12349
 Alpha virt. eigenvalues --    1.12885   1.13468   1.14037   1.14522   1.16147
 Alpha virt. eigenvalues --    1.16707   1.18162   1.20013   1.20480   1.21496
 Alpha virt. eigenvalues --    1.22083   1.22205   1.24090   1.24797   1.25168
 Alpha virt. eigenvalues --    1.26211   1.27222   1.29282   1.30068   1.31520
 Alpha virt. eigenvalues --    1.31948   1.33199   1.33918   1.34114   1.37648
 Alpha virt. eigenvalues --    1.38537   1.40347   1.41085   1.41827   1.43121
 Alpha virt. eigenvalues --    1.43460   1.44647   1.46596   1.47348   1.48551
 Alpha virt. eigenvalues --    1.49215   1.49845   1.50993   1.52641   1.53501
 Alpha virt. eigenvalues --    1.54533   1.55604   1.58220   1.60833   1.61802
 Alpha virt. eigenvalues --    1.63505   1.65050   1.66139   1.67459   1.70540
 Alpha virt. eigenvalues --    1.70999   1.71696   1.74568   1.76429   1.77770
 Alpha virt. eigenvalues --    1.78686   1.80353   1.81245   1.81526   1.82480
 Alpha virt. eigenvalues --    1.84209   1.87329   1.88656   1.89305   1.90471
 Alpha virt. eigenvalues --    1.90840   1.91836   1.93425   1.93694   1.94639
 Alpha virt. eigenvalues --    1.96251   1.97340   1.99578   2.00677   2.00746
 Alpha virt. eigenvalues --    2.01795   2.03143   2.04299   2.06034   2.06679
 Alpha virt. eigenvalues --    2.07649   2.08166   2.10312   2.12049   2.12786
 Alpha virt. eigenvalues --    2.13435   2.15850   2.17737   2.18130   2.18463
 Alpha virt. eigenvalues --    2.20266   2.22387   2.22803   2.24272   2.25431
 Alpha virt. eigenvalues --    2.26592   2.28390   2.31878   2.32674   2.33647
 Alpha virt. eigenvalues --    2.35367   2.36415   2.37254   2.39784   2.41075
 Alpha virt. eigenvalues --    2.41904   2.42960   2.44247   2.45282   2.46393
 Alpha virt. eigenvalues --    2.46552   2.47800   2.48823   2.49098   2.50800
 Alpha virt. eigenvalues --    2.52376   2.52463   2.53676   2.55256   2.56414
 Alpha virt. eigenvalues --    2.57005   2.57471   2.57946   2.58639   2.59095
 Alpha virt. eigenvalues --    2.59924   2.60782   2.63026   2.63631   2.64731
 Alpha virt. eigenvalues --    2.65453   2.66591   2.67943   2.68277   2.68848
 Alpha virt. eigenvalues --    2.70738   2.71301   2.71677   2.72174   2.73445
 Alpha virt. eigenvalues --    2.74679   2.75495   2.76739   2.77185   2.77638
 Alpha virt. eigenvalues --    2.81636   2.82963   2.84947   2.85810   2.87322
 Alpha virt. eigenvalues --    2.87649   2.88451   2.89794   2.90855   2.92279
 Alpha virt. eigenvalues --    2.93206   2.94723   2.95918   2.97237   2.98349
 Alpha virt. eigenvalues --    2.99991   3.02611   3.03268   3.04649   3.05419
 Alpha virt. eigenvalues --    3.06604   3.09099   3.10148   3.12438   3.13698
 Alpha virt. eigenvalues --    3.14901   3.18819   3.20239   3.22951   3.23467
 Alpha virt. eigenvalues --    3.26310   3.36526   3.39090   3.42709   3.44694
 Alpha virt. eigenvalues --    3.46201   3.47725   3.48812   3.52730   3.54985
 Alpha virt. eigenvalues --    3.56458   3.57377   3.64084   3.65078   3.67185
 Alpha virt. eigenvalues --    3.68829   3.69139   3.70868   3.72389   3.74736
 Alpha virt. eigenvalues --    3.78013   3.98661   4.11184   4.25566   4.52380
 Alpha virt. eigenvalues --    4.53562   4.55733   4.59907   4.61523   4.62726
 Alpha virt. eigenvalues --    4.63334   4.67458   4.70511   4.76049   4.80661
 Alpha virt. eigenvalues --    4.88372   4.93844   4.96365   5.01551   5.03809
 Alpha virt. eigenvalues --    5.14538  41.48716
  Beta  occ. eigenvalues -- -325.41935-102.75147 -39.79248 -34.84946 -34.84627
  Beta  occ. eigenvalues --  -34.84195 -19.80312 -19.78893 -19.75940 -19.73455
  Beta  occ. eigenvalues --  -14.87901 -14.87700 -10.79802 -10.78048 -10.68104
  Beta  occ. eigenvalues --  -10.67055 -10.64046 -10.63925 -10.62200 -10.61644
  Beta  occ. eigenvalues --  -10.60712 -10.60511  -9.82907  -7.47812  -7.47692
  Beta  occ. eigenvalues --   -7.47675  -4.73789  -3.16015  -3.15081  -3.14525
  Beta  occ. eigenvalues --   -1.31941  -1.29973  -1.22661  -1.20789  -1.10913
  Beta  occ. eigenvalues --   -1.10493  -0.92069  -0.90924  -0.89788  -0.88708
  Beta  occ. eigenvalues --   -0.86486  -0.78879  -0.77746  -0.75114  -0.74551
  Beta  occ. eigenvalues --   -0.71343  -0.70728  -0.67295  -0.65277  -0.64964
  Beta  occ. eigenvalues --   -0.62305  -0.59954  -0.59635  -0.58759  -0.57370
  Beta  occ. eigenvalues --   -0.56756  -0.55770  -0.54903  -0.54596  -0.53641
  Beta  occ. eigenvalues --   -0.52879  -0.52749  -0.51001  -0.50800  -0.50308
  Beta  occ. eigenvalues --   -0.48911  -0.48040  -0.46787  -0.46174  -0.46019
  Beta  occ. eigenvalues --   -0.45170  -0.44668  -0.43830  -0.43495  -0.42863
  Beta  occ. eigenvalues --   -0.42771  -0.41890  -0.41253  -0.40752  -0.39179
  Beta  occ. eigenvalues --   -0.38705  -0.37729  -0.34406  -0.34183
  Beta virt. eigenvalues --   -0.03844  -0.00451   0.00289   0.01281   0.01940
  Beta virt. eigenvalues --    0.02110   0.02219   0.02877   0.03205   0.03287
  Beta virt. eigenvalues --    0.04676   0.04912   0.05249   0.05392   0.05647
  Beta virt. eigenvalues --    0.06062   0.06376   0.06526   0.07689   0.08036
  Beta virt. eigenvalues --    0.08254   0.08625   0.09265   0.09858   0.10054
  Beta virt. eigenvalues --    0.10166   0.10780   0.11161   0.11547   0.11731
  Beta virt. eigenvalues --    0.12382   0.12684   0.12988   0.13417   0.13541
  Beta virt. eigenvalues --    0.13886   0.14152   0.14622   0.14864   0.15229
  Beta virt. eigenvalues --    0.15767   0.16155   0.16478   0.16661   0.16890
  Beta virt. eigenvalues --    0.17064   0.17448   0.17581   0.17998   0.18205
  Beta virt. eigenvalues --    0.18303   0.18432   0.18594   0.18857   0.19321
  Beta virt. eigenvalues --    0.19623   0.19866   0.20016   0.20183   0.20604
  Beta virt. eigenvalues --    0.21118   0.21195   0.21341   0.21440   0.21934
  Beta virt. eigenvalues --    0.22234   0.22626   0.22948   0.23424   0.23846
  Beta virt. eigenvalues --    0.24290   0.24853   0.25360   0.26027   0.26345
  Beta virt. eigenvalues --    0.26978   0.27487   0.27773   0.28089   0.28788
  Beta virt. eigenvalues --    0.29132   0.29687   0.30079   0.30561   0.30916
  Beta virt. eigenvalues --    0.31598   0.32037   0.32161   0.32796   0.33165
  Beta virt. eigenvalues --    0.33809   0.34111   0.34182   0.34490   0.34725
  Beta virt. eigenvalues --    0.35568   0.35898   0.36061   0.36583   0.37152
  Beta virt. eigenvalues --    0.37881   0.38729   0.38972   0.39156   0.39299
  Beta virt. eigenvalues --    0.40362   0.40890   0.41206   0.41512   0.42299
  Beta virt. eigenvalues --    0.42770   0.43063   0.44073   0.44363   0.44990
  Beta virt. eigenvalues --    0.45285   0.46536   0.46950   0.47347   0.47619
  Beta virt. eigenvalues --    0.47961   0.48402   0.49044   0.49916   0.50432
  Beta virt. eigenvalues --    0.50675   0.52054   0.53231   0.55233   0.56460
  Beta virt. eigenvalues --    0.57036   0.58676   0.59683   0.62195   0.63167
  Beta virt. eigenvalues --    0.65353   0.67535   0.71839   0.72790   0.74535
  Beta virt. eigenvalues --    0.76222   0.76421   0.77800   0.77882   0.78679
  Beta virt. eigenvalues --    0.80265   0.80329   0.81163   0.81447   0.82363
  Beta virt. eigenvalues --    0.83020   0.83482   0.84330   0.84433   0.85086
  Beta virt. eigenvalues --    0.85528   0.86743   0.86994   0.87645   0.88745
  Beta virt. eigenvalues --    0.89684   0.90886   0.91567   0.94776   0.95512
  Beta virt. eigenvalues --    0.98205   0.98796   0.99958   1.01118   1.01297
  Beta virt. eigenvalues --    1.03071   1.04172   1.06072   1.06580   1.08155
  Beta virt. eigenvalues --    1.08451   1.09643   1.10646   1.11700   1.12164
  Beta virt. eigenvalues --    1.12569   1.13059   1.13540   1.14206   1.14596
  Beta virt. eigenvalues --    1.16298   1.16781   1.18215   1.20108   1.20552
  Beta virt. eigenvalues --    1.21525   1.22129   1.22245   1.24130   1.24850
  Beta virt. eigenvalues --    1.25217   1.26299   1.27254   1.29416   1.30106
  Beta virt. eigenvalues --    1.31690   1.32000   1.33249   1.34015   1.34136
  Beta virt. eigenvalues --    1.37727   1.38677   1.40415   1.41187   1.41904
  Beta virt. eigenvalues --    1.43280   1.43564   1.44786   1.46668   1.47534
  Beta virt. eigenvalues --    1.48657   1.49248   1.49917   1.51097   1.52794
  Beta virt. eigenvalues --    1.53539   1.54647   1.55679   1.58340   1.60910
  Beta virt. eigenvalues --    1.61921   1.63577   1.65157   1.66241   1.67519
  Beta virt. eigenvalues --    1.70708   1.71080   1.71786   1.74614   1.76537
  Beta virt. eigenvalues --    1.77881   1.78791   1.80453   1.81442   1.81757
  Beta virt. eigenvalues --    1.82559   1.84300   1.87397   1.88760   1.89475
  Beta virt. eigenvalues --    1.90562   1.90917   1.91961   1.93503   1.93823
  Beta virt. eigenvalues --    1.94716   1.96323   1.97436   1.99640   2.00732
  Beta virt. eigenvalues --    2.00909   2.01872   2.03269   2.04409   2.06178
  Beta virt. eigenvalues --    2.06758   2.07757   2.08302   2.10423   2.12219
  Beta virt. eigenvalues --    2.12857   2.13556   2.15936   2.17788   2.18189
  Beta virt. eigenvalues --    2.18772   2.20319   2.22525   2.22995   2.24410
  Beta virt. eigenvalues --    2.25499   2.26668   2.28735   2.31995   2.32729
  Beta virt. eigenvalues --    2.33836   2.35426   2.36585   2.37360   2.40021
  Beta virt. eigenvalues --    2.41182   2.42182   2.43323   2.44355   2.45442
  Beta virt. eigenvalues --    2.46667   2.46998   2.47988   2.49018   2.49291
  Beta virt. eigenvalues --    2.50973   2.52522   2.52813   2.54158   2.55370
  Beta virt. eigenvalues --    2.56618   2.57260   2.57785   2.58150   2.58784
  Beta virt. eigenvalues --    2.59428   2.60403   2.61026   2.63204   2.63879
  Beta virt. eigenvalues --    2.64825   2.65564   2.66881   2.68198   2.68849
  Beta virt. eigenvalues --    2.69027   2.71061   2.71422   2.71724   2.72457
  Beta virt. eigenvalues --    2.73790   2.75164   2.76374   2.76901   2.77346
  Beta virt. eigenvalues --    2.77766   2.81710   2.83145   2.85125   2.85974
  Beta virt. eigenvalues --    2.87660   2.87901   2.88700   2.89936   2.90941
  Beta virt. eigenvalues --    2.92392   2.93676   2.94912   2.96391   2.97809
  Beta virt. eigenvalues --    2.98499   3.00455   3.03154   3.03860   3.04866
  Beta virt. eigenvalues --    3.05716   3.06953   3.09199   3.10223   3.13315
  Beta virt. eigenvalues --    3.14100   3.15833   3.19040   3.20386   3.23029
  Beta virt. eigenvalues --    3.23655   3.26342   3.36695   3.39126   3.42726
  Beta virt. eigenvalues --    3.44704   3.46209   3.47735   3.48827   3.52751
  Beta virt. eigenvalues --    3.55011   3.56484   3.57388   3.64103   3.65088
  Beta virt. eigenvalues --    3.67205   3.68859   3.69155   3.70883   3.72493
  Beta virt. eigenvalues --    3.74833   3.78036   3.99199   4.12742   4.27212
  Beta virt. eigenvalues --    4.52407   4.53591   4.55859   4.60017   4.61673
  Beta virt. eigenvalues --    4.62741   4.63367   4.67491   4.70570   4.76102
  Beta virt. eigenvalues --    4.80695   4.88433   4.93889   4.96413   5.01620
  Beta virt. eigenvalues --    5.03856   5.14633  41.50556
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.357895   0.279066   0.060029   0.416163   0.402990   0.320996
     2  C    0.279066   5.532072   0.085688  -0.046053  -0.061572  -0.506967
     3  C    0.060029   0.085688   6.563761  -0.009503  -0.070543  -1.026788
     4  H    0.416163  -0.046053  -0.009503   0.523237  -0.036959  -0.013482
     5  H    0.402990  -0.061572  -0.070543  -0.036959   0.538567   0.014311
     6  C    0.320996  -0.506967  -1.026788  -0.013482   0.014311  10.537193
     7  H    0.002878   0.002468   0.386877  -0.012500   0.006458  -0.091670
     8  H   -0.040556  -0.009369   0.393433   0.009221  -0.013144   0.001068
     9  N   -0.180996   0.191160   0.045903   0.016326   0.026292  -1.551895
    10  H   -0.010002   0.374620   0.019392   0.011223  -0.021246   0.062014
    11  H   -0.060235   0.394824   0.019125  -0.019343   0.019708  -0.080979
    12  H   -0.009689  -0.042113   0.007473  -0.001053   0.011620  -0.287428
    13  C   -0.138312   0.178825   0.132335   0.005361   0.003887  -2.333236
    14  H    0.018515  -0.063861  -0.026263   0.000131   0.002416   0.563637
    15  O   -0.000353   0.012121   0.006969   0.000343  -0.000512  -0.111698
    16  O    0.009550  -0.010700  -0.031632  -0.000047   0.000466   0.076366
    17  H    0.006389   0.004885   0.000996   0.000446  -0.000116  -0.000007
    18  C   -0.004253  -0.010833  -0.000767  -0.000009   0.000086  -0.027626
    19  C    0.000898   0.000227   0.000571  -0.000011  -0.000010   0.010664
    20  C   -0.001971   0.003667   0.003688  -0.000025   0.000047   0.012687
    21  H    0.000043   0.000186   0.000027   0.000000  -0.000004   0.001002
    22  H   -0.000022  -0.000177  -0.000111  -0.000002   0.000005  -0.000239
    23  C    0.007469  -0.033458  -0.023107  -0.000314   0.000167   0.035967
    24  H   -0.000030   0.000052   0.000067  -0.000001   0.000003  -0.000071
    25  H    0.000120  -0.000549  -0.000410  -0.000007  -0.000002   0.003471
    26  C    0.000094   0.021178   0.006321  -0.000008   0.000385  -0.023433
    27  N   -0.011902  -0.033158  -0.007892  -0.000225   0.000374  -0.045090
    28  H   -0.000926   0.002485   0.005818   0.000104  -0.000126  -0.008456
    29  H    0.000769  -0.000566  -0.001498  -0.000002   0.000021   0.003728
    30  H    0.000337  -0.000315  -0.000539   0.000008  -0.000027   0.001654
    31  H   -0.000356   0.001787   0.001133  -0.000040   0.000044   0.004237
    32  O    0.000939  -0.022898  -0.008240  -0.000288   0.000640   0.033640
    33  O    0.000081  -0.000360  -0.000303  -0.000015   0.000062   0.002725
    34  H    0.000062  -0.000360  -0.000310  -0.000009   0.000021   0.000850
    35  Cu  -0.114166  -0.157637  -0.200692  -0.013718   0.006134   0.488750
    36  Cl  -0.011346   0.034272   0.050694   0.002582  -0.000503  -0.151597
               7          8          9         10         11         12
     1  C    0.002878  -0.040556  -0.180996  -0.010002  -0.060235  -0.009689
     2  C    0.002468  -0.009369   0.191160   0.374620   0.394824  -0.042113
     3  C    0.386877   0.393433   0.045903   0.019392   0.019125   0.007473
     4  H   -0.012500   0.009221   0.016326   0.011223  -0.019343  -0.001053
     5  H    0.006458  -0.013144   0.026292  -0.021246   0.019708   0.011620
     6  C   -0.091670   0.001068  -1.551895   0.062014  -0.080979  -0.287428
     7  H    0.541424  -0.046820   0.034195  -0.003791   0.004897   0.002725
     8  H   -0.046820   0.533443   0.000958   0.005292  -0.003863  -0.003148
     9  N    0.034195   0.000958   8.428956  -0.050184   0.018293   0.458225
    10  H   -0.003791   0.005292  -0.050184   0.536598  -0.051383  -0.017422
    11  H    0.004897  -0.003863   0.018293  -0.051383   0.544289   0.017625
    12  H    0.002725  -0.003148   0.458225  -0.017422   0.017625   0.357222
    13  C    0.058833  -0.049428   0.774987  -0.023386   0.015456   0.100557
    14  H   -0.028099   0.013529  -0.122919   0.003820  -0.000270  -0.005403
    15  O   -0.004025   0.004272   0.000764   0.000530   0.000201  -0.005154
    16  O   -0.000450   0.002707  -0.014230   0.000157  -0.000046  -0.002574
    17  H   -0.006277  -0.005132   0.004606   0.000314  -0.000336   0.001090
    18  C   -0.000291  -0.000036  -0.055724  -0.000438  -0.000045   0.000436
    19  C    0.000125  -0.000137   0.017777  -0.000150  -0.000062  -0.000557
    20  C   -0.000063   0.000259  -0.029384   0.000675  -0.000168  -0.004972
    21  H    0.000007  -0.000003   0.001400   0.000002   0.000000   0.000142
    22  H   -0.000005   0.000005  -0.001143  -0.000015   0.000020  -0.000108
    23  C    0.000130  -0.000726   0.026583  -0.000706  -0.000202   0.001868
    24  H    0.000001   0.000005  -0.000518   0.000010  -0.000010  -0.000401
    25  H    0.000005  -0.000001   0.000646   0.000031   0.000052   0.000535
    26  C    0.000066  -0.000532   0.000385  -0.002106   0.001988  -0.000799
    27  N   -0.000716   0.000155  -0.066950  -0.000056   0.000957  -0.004466
    28  H   -0.000251   0.000013  -0.003348   0.000406  -0.000414  -0.000065
    29  H    0.000010  -0.000009   0.002202  -0.000001   0.000085   0.000342
    30  H    0.000002  -0.000003   0.004295   0.000048   0.000024   0.000587
    31  H   -0.000021   0.000048  -0.001465   0.000159   0.000778   0.000533
    32  O   -0.000292  -0.000157   0.000258  -0.001613   0.001434   0.009585
    33  O   -0.000020   0.000015  -0.007454   0.000138   0.000202  -0.002854
    34  H   -0.000007  -0.000025  -0.001582  -0.000067   0.000076   0.000938
    35  Cu  -0.014273   0.009830  -0.657281  -0.004996  -0.004884  -0.002260
    36  Cl   0.001439  -0.000057   0.093667  -0.003762   0.002365   0.005589
              13         14         15         16         17         18
     1  C   -0.138312   0.018515  -0.000353   0.009550   0.006389  -0.004253
     2  C    0.178825  -0.063861   0.012121  -0.010700   0.004885  -0.010833
     3  C    0.132335  -0.026263   0.006969  -0.031632   0.000996  -0.000767
     4  H    0.005361   0.000131   0.000343  -0.000047   0.000446  -0.000009
     5  H    0.003887   0.002416  -0.000512   0.000466  -0.000116   0.000086
     6  C   -2.333236   0.563637  -0.111698   0.076366  -0.000007  -0.027626
     7  H    0.058833  -0.028099  -0.004025  -0.000450  -0.006277  -0.000291
     8  H   -0.049428   0.013529   0.004272   0.002707  -0.005132  -0.000036
     9  N    0.774987  -0.122919   0.000764  -0.014230   0.004606  -0.055724
    10  H   -0.023386   0.003820   0.000530   0.000157   0.000314  -0.000438
    11  H    0.015456  -0.000270   0.000201  -0.000046  -0.000336  -0.000045
    12  H    0.100557  -0.005403  -0.005154  -0.002574   0.001090   0.000436
    13  C    6.768161  -0.227062   0.382969   0.161375  -0.013226   0.033076
    14  H   -0.227062   0.534195   0.014215   0.001158  -0.006032   0.002952
    15  O    0.382969   0.014215   8.199100  -0.070392   0.012120  -0.019184
    16  O    0.161375   0.001158  -0.070392   8.092481   0.204224  -0.001375
    17  H   -0.013226  -0.006032   0.012120   0.204224   0.357137   0.000551
    18  C    0.033076   0.002952  -0.019184  -0.001375   0.000551   5.672116
    19  C   -0.009301  -0.001281   0.000102   0.000918  -0.000244   0.111699
    20  C   -0.010885   0.001101   0.005860   0.000242   0.000223  -0.067458
    21  H   -0.000939  -0.000014  -0.000369  -0.000002  -0.000017  -0.057617
    22  H    0.000926   0.000149   0.000919   0.000069  -0.000014  -0.023166
    23  C   -0.016394   0.003428   0.001961   0.000104  -0.001095  -0.570873
    24  H    0.000297  -0.000033   0.000226   0.000010   0.000001   0.032620
    25  H   -0.003257   0.000237  -0.000818  -0.000025  -0.000046  -0.025145
    26  C    0.018570  -0.001671  -0.008811   0.000855   0.000803   0.278210
    27  N    0.054403   0.004629  -0.012639   0.000590   0.001310   0.251597
    28  H   -0.004153  -0.000472  -0.002614  -0.004471   0.001561   0.422717
    29  H   -0.002059   0.000548   0.000281  -0.000203  -0.000025   0.356735
    30  H   -0.001158   0.000226  -0.000232  -0.000010  -0.000040  -0.021325
    31  H   -0.005489   0.000754   0.000498   0.000073   0.000017  -0.022387
    32  O   -0.008616   0.002904  -0.009565   0.000511   0.000299   0.009326
    33  O   -0.000767   0.000393   0.000298   0.000004   0.000020  -0.000168
    34  H   -0.000319   0.000141  -0.000122   0.000015   0.000009   0.001486
    35  Cu  -0.327654   0.086372   0.096379  -0.010733  -0.006044  -0.274075
    36  Cl   0.041907  -0.015453  -0.015061  -0.000568  -0.000178   0.011178
              19         20         21         22         23         24
     1  C    0.000898  -0.001971   0.000043  -0.000022   0.007469  -0.000030
     2  C    0.000227   0.003667   0.000186  -0.000177  -0.033458   0.000052
     3  C    0.000571   0.003688   0.000027  -0.000111  -0.023107   0.000067
     4  H   -0.000011  -0.000025   0.000000  -0.000002  -0.000314  -0.000001
     5  H   -0.000010   0.000047  -0.000004   0.000005   0.000167   0.000003
     6  C    0.010664   0.012687   0.001002  -0.000239   0.035967  -0.000071
     7  H    0.000125  -0.000063   0.000007  -0.000005   0.000130   0.000001
     8  H   -0.000137   0.000259  -0.000003   0.000005  -0.000726   0.000005
     9  N    0.017777  -0.029384   0.001400  -0.001143   0.026583  -0.000518
    10  H   -0.000150   0.000675   0.000002  -0.000015  -0.000706   0.000010
    11  H   -0.000062  -0.000168   0.000000   0.000020  -0.000202  -0.000010
    12  H   -0.000557  -0.004972   0.000142  -0.000108   0.001868  -0.000401
    13  C   -0.009301  -0.010885  -0.000939   0.000926  -0.016394   0.000297
    14  H   -0.001281   0.001101  -0.000014   0.000149   0.003428  -0.000033
    15  O    0.000102   0.005860  -0.000369   0.000919   0.001961   0.000226
    16  O    0.000918   0.000242  -0.000002   0.000069   0.000104   0.000010
    17  H   -0.000244   0.000223  -0.000017  -0.000014  -0.001095   0.000001
    18  C    0.111699  -0.067458  -0.057617  -0.023166  -0.570873   0.032620
    19  C    5.603575   0.145722   0.358515   0.400344   0.422424  -0.027572
    20  C    0.145722   6.030754  -0.015157  -0.018396  -1.075148   0.396176
    21  H    0.358515  -0.015157   0.558924  -0.040251  -0.026991  -0.016580
    22  H    0.400344  -0.018396  -0.040251   0.504381   0.015531   0.000153
    23  C    0.422424  -1.075148  -0.026991   0.015531   9.348807  -0.081125
    24  H   -0.027572   0.396176  -0.016580   0.000153  -0.081125   0.532200
    25  H   -0.072521   0.423670   0.019621  -0.015502  -0.051628  -0.048497
    26  C   -0.215932   0.353071  -0.015599   0.007460  -1.634956   0.041240
    27  N   -0.291595   0.167625   0.018977   0.008607  -0.597504   0.020296
    28  H   -0.124838   0.082686   0.017958  -0.009422  -0.176883  -0.000835
    29  H    0.002864  -0.001255  -0.011896   0.001053   0.056765  -0.000654
    30  H    0.014972  -0.064162   0.012582  -0.002197   0.545076  -0.024440
    31  H   -0.046383   0.036522   0.002104  -0.000615  -0.144503   0.000943
    32  O   -0.004027  -0.002008   0.000106  -0.000090  -0.104919  -0.002195
    33  O    0.008500   0.001587  -0.000261   0.000550  -0.094727   0.004101
    34  H    0.008451  -0.006451  -0.000151   0.000659   0.046505  -0.004309
    35  Cu   0.032388  -0.141831   0.034068  -0.023797   0.441527  -0.005428
    36  Cl  -0.001917   0.017974  -0.001666   0.000062  -0.089519   0.000966
              25         26         27         28         29         30
     1  C    0.000120   0.000094  -0.011902  -0.000926   0.000769   0.000337
     2  C   -0.000549   0.021178  -0.033158   0.002485  -0.000566  -0.000315
     3  C   -0.000410   0.006321  -0.007892   0.005818  -0.001498  -0.000539
     4  H   -0.000007  -0.000008  -0.000225   0.000104  -0.000002   0.000008
     5  H   -0.000002   0.000385   0.000374  -0.000126   0.000021  -0.000027
     6  C    0.003471  -0.023433  -0.045090  -0.008456   0.003728   0.001654
     7  H    0.000005   0.000066  -0.000716  -0.000251   0.000010   0.000002
     8  H   -0.000001  -0.000532   0.000155   0.000013  -0.000009  -0.000003
     9  N    0.000646   0.000385  -0.066950  -0.003348   0.002202   0.004295
    10  H    0.000031  -0.002106  -0.000056   0.000406  -0.000001   0.000048
    11  H    0.000052   0.001988   0.000957  -0.000414   0.000085   0.000024
    12  H    0.000535  -0.000799  -0.004466  -0.000065   0.000342   0.000587
    13  C   -0.003257   0.018570   0.054403  -0.004153  -0.002059  -0.001158
    14  H    0.000237  -0.001671   0.004629  -0.000472   0.000548   0.000226
    15  O   -0.000818  -0.008811  -0.012639  -0.002614   0.000281  -0.000232
    16  O   -0.000025   0.000855   0.000590  -0.004471  -0.000203  -0.000010
    17  H   -0.000046   0.000803   0.001310   0.001561  -0.000025  -0.000040
    18  C   -0.025145   0.278210   0.251597   0.422717   0.356735  -0.021325
    19  C   -0.072521  -0.215932  -0.291595  -0.124838   0.002864   0.014972
    20  C    0.423670   0.353071   0.167625   0.082686  -0.001255  -0.064162
    21  H    0.019621  -0.015599   0.018977   0.017958  -0.011896   0.012582
    22  H   -0.015502   0.007460   0.008607  -0.009422   0.001053  -0.002197
    23  C   -0.051628  -1.634956  -0.597504  -0.176883   0.056765   0.545076
    24  H   -0.048497   0.041240   0.020296  -0.000835  -0.000654  -0.024440
    25  H    0.557818  -0.051802   0.011251   0.012535   0.000021   0.015353
    26  C   -0.051802   6.266570   0.303324   0.047541   0.000602  -0.169089
    27  N    0.011251   0.303324   7.672540   0.013548  -0.053435  -0.082372
    28  H    0.012535   0.047541   0.013548   0.578605  -0.045418   0.000811
    29  H    0.000021   0.000602  -0.053435  -0.045418   0.526197  -0.000044
    30  H    0.015353  -0.169089  -0.082372   0.000811  -0.000044   0.495110
    31  H    0.000813   0.036184   0.339760   0.009600  -0.005348  -0.012505
    32  O    0.004300   0.310319   0.014819   0.001608  -0.000803   0.005004
    33  O   -0.002466   0.356655   0.011200  -0.000989   0.000157  -0.001237
    34  H   -0.001767  -0.050353   0.002113  -0.001611   0.000479  -0.004363
    35  Cu   0.035825  -0.558225  -0.407628   0.025909  -0.003208   0.062242
    36  Cl  -0.001870   0.003250   0.059313   0.010388  -0.007624  -0.008938
              31         32         33         34         35         36
     1  C   -0.000356   0.000939   0.000081   0.000062  -0.114166  -0.011346
     2  C    0.001787  -0.022898  -0.000360  -0.000360  -0.157637   0.034272
     3  C    0.001133  -0.008240  -0.000303  -0.000310  -0.200692   0.050694
     4  H   -0.000040  -0.000288  -0.000015  -0.000009  -0.013718   0.002582
     5  H    0.000044   0.000640   0.000062   0.000021   0.006134  -0.000503
     6  C    0.004237   0.033640   0.002725   0.000850   0.488750  -0.151597
     7  H   -0.000021  -0.000292  -0.000020  -0.000007  -0.014273   0.001439
     8  H    0.000048  -0.000157   0.000015  -0.000025   0.009830  -0.000057
     9  N   -0.001465   0.000258  -0.007454  -0.001582  -0.657281   0.093667
    10  H    0.000159  -0.001613   0.000138  -0.000067  -0.004996  -0.003762
    11  H    0.000778   0.001434   0.000202   0.000076  -0.004884   0.002365
    12  H    0.000533   0.009585  -0.002854   0.000938  -0.002260   0.005589
    13  C   -0.005489  -0.008616  -0.000767  -0.000319  -0.327654   0.041907
    14  H    0.000754   0.002904   0.000393   0.000141   0.086372  -0.015453
    15  O    0.000498  -0.009565   0.000298  -0.000122   0.096379  -0.015061
    16  O    0.000073   0.000511   0.000004   0.000015  -0.010733  -0.000568
    17  H    0.000017   0.000299   0.000020   0.000009  -0.006044  -0.000178
    18  C   -0.022387   0.009326  -0.000168   0.001486  -0.274075   0.011178
    19  C   -0.046383  -0.004027   0.008500   0.008451   0.032388  -0.001917
    20  C    0.036522  -0.002008   0.001587  -0.006451  -0.141831   0.017974
    21  H    0.002104   0.000106  -0.000261  -0.000151   0.034068  -0.001666
    22  H   -0.000615  -0.000090   0.000550   0.000659  -0.023797   0.000062
    23  C   -0.144503  -0.104919  -0.094727   0.046505   0.441527  -0.089519
    24  H    0.000943  -0.002195   0.004101  -0.004309  -0.005428   0.000966
    25  H    0.000813   0.004300  -0.002466  -0.001767   0.035825  -0.001870
    26  C    0.036184   0.310319   0.356655  -0.050353  -0.558225   0.003250
    27  N    0.339760   0.014819   0.011200   0.002113  -0.407628   0.059313
    28  H    0.009600   0.001608  -0.000989  -0.001611   0.025909   0.010388
    29  H   -0.005348  -0.000803   0.000157   0.000479  -0.003208  -0.007624
    30  H   -0.012505   0.005004  -0.001237  -0.004363   0.062242  -0.008938
    31  H    0.335022  -0.001434   0.000524   0.000542   0.028398   0.011312
    32  O   -0.001434   8.086972  -0.063974   0.004297   0.180250   0.009346
    33  O    0.000524  -0.063974   7.982172   0.219611  -0.034538  -0.000196
    34  H    0.000542   0.004297   0.219611   0.338688  -0.010634  -0.000222
    35  Cu   0.028398   0.180250  -0.034538  -0.010634  30.421725  -0.040110
    36  Cl   0.011312   0.009346  -0.000196  -0.000222  -0.040110  17.534829
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.003133   0.007476   0.001747   0.000161  -0.001205  -0.004179
     2  C    0.007476  -0.011302  -0.015732  -0.000697  -0.000181   0.027378
     3  C    0.001747  -0.015732  -0.026446  -0.000678   0.002814   0.040966
     4  H    0.000161  -0.000697  -0.000678   0.000196   0.000089   0.001497
     5  H   -0.001205  -0.000181   0.002814   0.000089   0.000189  -0.003611
     6  C   -0.004179   0.027378   0.040966   0.001497  -0.003611  -0.091116
     7  H   -0.000464  -0.000693   0.001470  -0.000043   0.000218  -0.002170
     8  H    0.000593   0.000000  -0.002634  -0.000041  -0.000116   0.003978
     9  N   -0.000685  -0.019001  -0.019032  -0.000329   0.001432   0.045365
    10  H   -0.000152   0.000629  -0.000207   0.000016  -0.000091  -0.000426
    11  H   -0.000416  -0.001435   0.001068   0.000040   0.000265  -0.001525
    12  H   -0.001228   0.000147   0.003058  -0.000029   0.000208  -0.003996
    13  C    0.004795  -0.008896  -0.018351  -0.000504   0.000457   0.064933
    14  H   -0.002169   0.002379   0.008574   0.000122  -0.000004  -0.017532
    15  O   -0.000190  -0.000153   0.001760   0.000009   0.000025  -0.004175
    16  O    0.000003  -0.000178   0.000069  -0.000016   0.000029  -0.000043
    17  H    0.000206  -0.000047  -0.001084  -0.000005  -0.000024   0.002414
    18  C    0.000122   0.000306   0.000079  -0.000014   0.000009   0.002214
    19  C    0.000035  -0.000304  -0.000415   0.000004  -0.000005   0.000537
    20  C   -0.000070   0.000435   0.000319  -0.000007   0.000015  -0.001893
    21  H   -0.000003   0.000008   0.000014   0.000000   0.000000  -0.000080
    22  H    0.000003  -0.000007  -0.000020   0.000000   0.000000   0.000096
    23  C   -0.000794   0.001251   0.002572   0.000075  -0.000126  -0.008565
    24  H    0.000000  -0.000003  -0.000007   0.000000   0.000000   0.000007
    25  H   -0.000014   0.000048   0.000112   0.000001  -0.000001  -0.000369
    26  C    0.000800  -0.001641  -0.002040  -0.000048   0.000060   0.010971
    27  N    0.001103  -0.001887  -0.004110   0.000013  -0.000028   0.012558
    28  H   -0.000011   0.000015   0.000104  -0.000009   0.000014  -0.000682
    29  H   -0.000056   0.000099   0.000299   0.000000  -0.000001  -0.000362
    30  H   -0.000012   0.000005   0.000079   0.000003  -0.000004  -0.000239
    31  H    0.000014   0.000043   0.000026  -0.000002   0.000005  -0.000110
    32  O   -0.001224   0.003178   0.004883  -0.000044   0.000055  -0.009045
    33  O   -0.000037   0.000132   0.000108  -0.000001   0.000001  -0.000386
    34  H   -0.000003   0.000003   0.000016   0.000000  -0.000002   0.000000
    35  Cu  -0.005561   0.012877   0.025055   0.000465  -0.000323  -0.076816
    36  Cl   0.000399   0.000183   0.000183  -0.000127   0.000094   0.002564
               7          8          9         10         11         12
     1  C   -0.000464   0.000593  -0.000685  -0.000152  -0.000416  -0.001228
     2  C   -0.000693   0.000000  -0.019001   0.000629  -0.001435   0.000147
     3  C    0.001470  -0.002634  -0.019032  -0.000207   0.001068   0.003058
     4  H   -0.000043  -0.000041  -0.000329   0.000016   0.000040  -0.000029
     5  H    0.000218  -0.000116   0.001432  -0.000091   0.000265   0.000208
     6  C   -0.002170   0.003978   0.045365  -0.000426  -0.001525  -0.003996
     7  H    0.000971  -0.000233   0.000693  -0.000031   0.000136   0.000126
     8  H   -0.000233  -0.000047  -0.001130   0.000047  -0.000113  -0.000167
     9  N    0.000693  -0.001130   0.112997   0.000678  -0.001143  -0.003455
    10  H   -0.000031   0.000047   0.000678   0.000016  -0.000220  -0.000056
    11  H    0.000136  -0.000113  -0.001143  -0.000220   0.002513   0.000402
    12  H    0.000126  -0.000167  -0.003455  -0.000056   0.000402  -0.001396
    13  C   -0.000373  -0.000545  -0.031816   0.000643  -0.000378  -0.000463
    14  H    0.000628  -0.000027   0.005607  -0.000165   0.000570   0.000328
    15  O   -0.000003  -0.000037  -0.001210  -0.000062   0.000109   0.000524
    16  O    0.000042  -0.000109   0.000179  -0.000008   0.000027   0.000092
    17  H   -0.000067   0.000038  -0.000491   0.000009  -0.000028  -0.000048
    18  C    0.000029  -0.000033  -0.002211   0.000034   0.000007   0.000203
    19  C   -0.000009   0.000017   0.000285   0.000024  -0.000052  -0.000254
    20  C    0.000015  -0.000040  -0.000512  -0.000104   0.000079   0.000576
    21  H    0.000000   0.000000   0.000084  -0.000001   0.000001  -0.000003
    22  H    0.000000   0.000001  -0.000015   0.000002  -0.000002  -0.000008
    23  C   -0.000053   0.000208   0.016098   0.000047  -0.000130  -0.001945
    24  H    0.000000   0.000000  -0.000064  -0.000002   0.000000   0.000011
    25  H   -0.000001   0.000004   0.000320  -0.000003   0.000001  -0.000011
    26  C    0.000025  -0.000098  -0.011684   0.000262   0.000021   0.000533
    27  N   -0.000018   0.000036   0.000246   0.000355  -0.000765  -0.000921
    28  H    0.000020  -0.000038  -0.000963  -0.000024   0.000041   0.000273
    29  H    0.000003   0.000002   0.000245   0.000002   0.000025  -0.000013
    30  H   -0.000001   0.000004   0.000648   0.000014  -0.000012  -0.000060
    31  H    0.000003  -0.000006  -0.000479  -0.000024   0.000026   0.000074
    32  O    0.000057  -0.000107  -0.009766  -0.000290   0.000640   0.001871
    33  O    0.000001  -0.000004   0.000118  -0.000025   0.000018   0.000142
    34  H    0.000000   0.000002   0.000095   0.000008  -0.000001  -0.000042
    35  Cu   0.000479   0.000298   0.020659  -0.000645   0.001368   0.001588
    36  Cl  -0.000062  -0.000101  -0.016366  -0.000201   0.000552   0.000693
              13         14         15         16         17         18
     1  C    0.004795  -0.002169  -0.000190   0.000003   0.000206   0.000122
     2  C   -0.008896   0.002379  -0.000153  -0.000178  -0.000047   0.000306
     3  C   -0.018351   0.008574   0.001760   0.000069  -0.001084   0.000079
     4  H   -0.000504   0.000122   0.000009  -0.000016  -0.000005  -0.000014
     5  H    0.000457  -0.000004   0.000025   0.000029  -0.000024   0.000009
     6  C    0.064933  -0.017532  -0.004175  -0.000043   0.002414   0.002214
     7  H   -0.000373   0.000628  -0.000003   0.000042  -0.000067   0.000029
     8  H   -0.000545  -0.000027  -0.000037  -0.000109   0.000038  -0.000033
     9  N   -0.031816   0.005607  -0.001210   0.000179  -0.000491  -0.002211
    10  H    0.000643  -0.000165  -0.000062  -0.000008   0.000009   0.000034
    11  H   -0.000378   0.000570   0.000109   0.000027  -0.000028   0.000007
    12  H   -0.000463   0.000328   0.000524   0.000092  -0.000048   0.000203
    13  C   -0.053459   0.007272   0.003308  -0.000108  -0.000924  -0.004145
    14  H    0.007272  -0.000138   0.000109   0.000270  -0.000092   0.000112
    15  O    0.003308   0.000109   0.000191   0.000021   0.000129   0.001464
    16  O   -0.000108   0.000270   0.000021  -0.000290  -0.000017   0.000093
    17  H   -0.000924  -0.000092   0.000129  -0.000017   0.000005  -0.000051
    18  C   -0.004145   0.000112   0.001464   0.000093  -0.000051  -0.014113
    19  C    0.000863   0.000034  -0.000449  -0.000022   0.000023   0.002426
    20  C   -0.000098  -0.000055   0.000472   0.000016  -0.000032   0.004399
    21  H    0.000121  -0.000010  -0.000013  -0.000001   0.000001   0.000526
    22  H   -0.000101   0.000002   0.000017   0.000001   0.000000  -0.000509
    23  C    0.012487  -0.001097  -0.002906  -0.000121   0.000141   0.006233
    24  H   -0.000043   0.000004  -0.000009   0.000000  -0.000001   0.000180
    25  H    0.000426  -0.000030  -0.000084  -0.000005   0.000005   0.000704
    26  C   -0.010995   0.000838   0.002141   0.000122  -0.000074  -0.010911
    27  N   -0.007449   0.000424  -0.001833  -0.000034  -0.000031  -0.018943
    28  H   -0.001045   0.000140   0.000380   0.000024  -0.000056   0.001188
    29  H    0.000346  -0.000094   0.000150   0.000020   0.000002  -0.000045
    30  H    0.000373  -0.000032  -0.000046  -0.000002   0.000003   0.000068
    31  H   -0.000110   0.000026   0.000028   0.000001  -0.000004   0.000521
    32  O   -0.000012  -0.000230   0.002431   0.000079  -0.000042   0.002891
    33  O    0.000110  -0.000014   0.000038   0.000000  -0.000001   0.000380
    34  H    0.000032  -0.000007   0.000012   0.000001   0.000000  -0.000294
    35  Cu   0.051698  -0.005568  -0.004329  -0.000104   0.000104   0.021686
    36  Cl  -0.006358   0.001224   0.001068   0.000021  -0.000039  -0.000244
              19         20         21         22         23         24
     1  C    0.000035  -0.000070  -0.000003   0.000003  -0.000794   0.000000
     2  C   -0.000304   0.000435   0.000008  -0.000007   0.001251  -0.000003
     3  C   -0.000415   0.000319   0.000014  -0.000020   0.002572  -0.000007
     4  H    0.000004  -0.000007   0.000000   0.000000   0.000075   0.000000
     5  H   -0.000005   0.000015   0.000000   0.000000  -0.000126   0.000000
     6  C    0.000537  -0.001893  -0.000080   0.000096  -0.008565   0.000007
     7  H   -0.000009   0.000015   0.000000   0.000000  -0.000053   0.000000
     8  H    0.000017  -0.000040   0.000000   0.000001   0.000208   0.000000
     9  N    0.000285  -0.000512   0.000084  -0.000015   0.016098  -0.000064
    10  H    0.000024  -0.000104  -0.000001   0.000002   0.000047  -0.000002
    11  H   -0.000052   0.000079   0.000001  -0.000002  -0.000130   0.000000
    12  H   -0.000254   0.000576  -0.000003  -0.000008  -0.001945   0.000011
    13  C    0.000863  -0.000098   0.000121  -0.000101   0.012487  -0.000043
    14  H    0.000034  -0.000055  -0.000010   0.000002  -0.001097   0.000004
    15  O   -0.000449   0.000472  -0.000013   0.000017  -0.002906  -0.000009
    16  O   -0.000022   0.000016  -0.000001   0.000001  -0.000121   0.000000
    17  H    0.000023  -0.000032   0.000001   0.000000   0.000141  -0.000001
    18  C    0.002426   0.004399   0.000526  -0.000509   0.006233   0.000180
    19  C    0.008420  -0.007781   0.000122  -0.000921   0.011359  -0.000617
    20  C   -0.007781  -0.001399  -0.000040   0.000688   0.002547   0.000292
    21  H    0.000122  -0.000040  -0.000265   0.000085  -0.001283   0.000010
    22  H   -0.000921   0.000688   0.000085   0.000728   0.000427   0.000011
    23  C    0.011359   0.002547  -0.001283   0.000427  -0.106383   0.001151
    24  H   -0.000617   0.000292   0.000010   0.000011   0.001151  -0.000035
    25  H   -0.000488   0.001444  -0.000134   0.000201  -0.006072   0.000190
    26  C    0.001682  -0.005854   0.001172  -0.000873   0.103351  -0.001497
    27  N    0.002399  -0.007303   0.000307   0.000276   0.060510  -0.000109
    28  H   -0.003253   0.001422   0.000026   0.000107   0.000282  -0.000010
    29  H    0.000163   0.001220  -0.000032   0.000034  -0.003094   0.000095
    30  H    0.000802  -0.000042  -0.000073   0.000060  -0.006295   0.000119
    31  H   -0.000559  -0.000155  -0.000031   0.000048   0.001671  -0.000026
    32  O   -0.003804   0.009265  -0.000112  -0.000066  -0.038368   0.000217
    33  O   -0.000738   0.002924  -0.000033  -0.000013  -0.010122   0.000177
    34  H    0.000306  -0.000873   0.000010  -0.000005   0.000795  -0.000045
    35  Cu  -0.008347   0.001120  -0.000547   0.000398  -0.037439   0.000014
    36  Cl  -0.000734   0.001388  -0.000029  -0.000010  -0.000591  -0.000001
              25         26         27         28         29         30
     1  C   -0.000014   0.000800   0.001103  -0.000011  -0.000056  -0.000012
     2  C    0.000048  -0.001641  -0.001887   0.000015   0.000099   0.000005
     3  C    0.000112  -0.002040  -0.004110   0.000104   0.000299   0.000079
     4  H    0.000001  -0.000048   0.000013  -0.000009   0.000000   0.000003
     5  H   -0.000001   0.000060  -0.000028   0.000014  -0.000001  -0.000004
     6  C   -0.000369   0.010971   0.012558  -0.000682  -0.000362  -0.000239
     7  H   -0.000001   0.000025  -0.000018   0.000020   0.000003  -0.000001
     8  H    0.000004  -0.000098   0.000036  -0.000038   0.000002   0.000004
     9  N    0.000320  -0.011684   0.000246  -0.000963   0.000245   0.000648
    10  H   -0.000003   0.000262   0.000355  -0.000024   0.000002   0.000014
    11  H    0.000001   0.000021  -0.000765   0.000041   0.000025  -0.000012
    12  H   -0.000011   0.000533  -0.000921   0.000273  -0.000013  -0.000060
    13  C    0.000426  -0.010995  -0.007449  -0.001045   0.000346   0.000373
    14  H   -0.000030   0.000838   0.000424   0.000140  -0.000094  -0.000032
    15  O   -0.000084   0.002141  -0.001833   0.000380   0.000150  -0.000046
    16  O   -0.000005   0.000122  -0.000034   0.000024   0.000020  -0.000002
    17  H    0.000005  -0.000074  -0.000031  -0.000056   0.000002   0.000003
    18  C    0.000704  -0.010911  -0.018943   0.001188  -0.000045   0.000068
    19  C   -0.000488   0.001682   0.002399  -0.003253   0.000163   0.000802
    20  C    0.001444  -0.005854  -0.007303   0.001422   0.001220  -0.000042
    21  H   -0.000134   0.001172   0.000307   0.000026  -0.000032  -0.000073
    22  H    0.000201  -0.000873   0.000276   0.000107   0.000034   0.000060
    23  C   -0.006072   0.103351   0.060510   0.000282  -0.003094  -0.006295
    24  H    0.000190  -0.001497  -0.000109  -0.000010   0.000095   0.000119
    25  H   -0.000259   0.004227   0.001431   0.000272  -0.000083  -0.000338
    26  C    0.004227  -0.089673  -0.041227  -0.001806   0.001210   0.006514
    27  N    0.001431  -0.041227   0.135718  -0.005913   0.002065   0.002569
    28  H    0.000272  -0.001806  -0.005913   0.003117   0.000668   0.000130
    29  H   -0.000083   0.001210   0.002065   0.000668  -0.000877  -0.000258
    30  H   -0.000338   0.006514   0.002569   0.000130  -0.000258  -0.000444
    31  H    0.000027  -0.000852  -0.004370   0.000005   0.000328   0.000140
    32  O   -0.000362   0.010991  -0.020079   0.002227  -0.000130  -0.001407
    33  O   -0.000109   0.003363   0.000469   0.000193   0.000004  -0.000570
    34  H   -0.000020   0.001000   0.000292   0.000011  -0.000051  -0.000020
    35  Cu  -0.000943   0.032385  -0.005561   0.005061  -0.002045  -0.001568
    36  Cl   0.000058  -0.002404  -0.016940   0.000165   0.000749   0.000031
              31         32         33         34         35         36
     1  C    0.000014  -0.001224  -0.000037  -0.000003  -0.005561   0.000399
     2  C    0.000043   0.003178   0.000132   0.000003   0.012877   0.000183
     3  C    0.000026   0.004883   0.000108   0.000016   0.025055   0.000183
     4  H   -0.000002  -0.000044  -0.000001   0.000000   0.000465  -0.000127
     5  H    0.000005   0.000055   0.000001  -0.000002  -0.000323   0.000094
     6  C   -0.000110  -0.009045  -0.000386   0.000000  -0.076816   0.002564
     7  H    0.000003   0.000057   0.000001   0.000000   0.000479  -0.000062
     8  H   -0.000006  -0.000107  -0.000004   0.000002   0.000298  -0.000101
     9  N   -0.000479  -0.009766   0.000118   0.000095   0.020659  -0.016366
    10  H   -0.000024  -0.000290  -0.000025   0.000008  -0.000645  -0.000201
    11  H    0.000026   0.000640   0.000018  -0.000001   0.001368   0.000552
    12  H    0.000074   0.001871   0.000142  -0.000042   0.001588   0.000693
    13  C   -0.000110  -0.000012   0.000110   0.000032   0.051698  -0.006358
    14  H    0.000026  -0.000230  -0.000014  -0.000007  -0.005568   0.001224
    15  O    0.000028   0.002431   0.000038   0.000012  -0.004329   0.001068
    16  O    0.000001   0.000079   0.000000   0.000001  -0.000104   0.000021
    17  H   -0.000004  -0.000042  -0.000001   0.000000   0.000104  -0.000039
    18  C    0.000521   0.002891   0.000380  -0.000294   0.021686  -0.000244
    19  C   -0.000559  -0.003804  -0.000738   0.000306  -0.008347  -0.000734
    20  C   -0.000155   0.009265   0.002924  -0.000873   0.001120   0.001388
    21  H   -0.000031  -0.000112  -0.000033   0.000010  -0.000547  -0.000029
    22  H    0.000048  -0.000066  -0.000013  -0.000005   0.000398  -0.000010
    23  C    0.001671  -0.038368  -0.010122   0.000795  -0.037439  -0.000591
    24  H   -0.000026   0.000217   0.000177  -0.000045   0.000014  -0.000001
    25  H    0.000027  -0.000362  -0.000109  -0.000020  -0.000943   0.000058
    26  C   -0.000852   0.010991   0.003363   0.001000   0.032385  -0.002404
    27  N   -0.004370  -0.020079   0.000469   0.000292  -0.005561  -0.016940
    28  H    0.000005   0.002227   0.000193   0.000011   0.005061   0.000165
    29  H    0.000328  -0.000130   0.000004  -0.000051  -0.002045   0.000749
    30  H    0.000140  -0.001407  -0.000570  -0.000020  -0.001568   0.000031
    31  H   -0.003266   0.001173   0.000126   0.000010   0.001547   0.000441
    32  O    0.001173   0.089070   0.001686  -0.000467  -0.022136   0.005423
    33  O    0.000126   0.001686   0.002997  -0.001202  -0.000442   0.000116
    34  H    0.000010  -0.000467  -0.001202   0.001244   0.000374   0.000028
    35  Cu   0.001547  -0.022136  -0.000442   0.000374   0.726743   0.005304
    36  Cl   0.000441   0.005423   0.000116   0.000028   0.005304   0.105569
 Mulliken charges and spin densities:
               1          2
     1  C   -0.300168   0.002118
     2  C   -0.118641  -0.005566
     3  C   -0.381702   0.004618
     4  H    0.168470   0.000100
     5  H    0.170059   0.000256
     6  C    0.085701  -0.011839
     7  H    0.167032   0.000695
     8  H    0.198892  -0.000400
     9  N   -0.402803   0.085396
    10  H    0.175895   0.000049
    11  H    0.179839   0.001686
    12  H    0.413376  -0.003244
    13  C    0.443715   0.001688
    14  H    0.243381   0.001398
    15  O   -0.478582  -0.001112
    16  O   -0.404416   0.000053
    17  H    0.441827  -0.000078
    18  C   -0.001992  -0.005641
    19  C   -0.344197   0.000748
    20  C   -0.244904   0.002378
    21  H    0.161853  -0.000204
    22  H    0.194379   0.000635
    23  C   -0.229532  -0.004177
    24  H    0.183329   0.000012
    25  H    0.190010   0.000145
    26  C    0.678246  -0.000010
    27  N   -0.341759   0.083249
    28  H    0.150999   0.002074
    29  H    0.181185   0.000586
    30  H    0.234664   0.000137
    31  H    0.428762  -0.003711
    32  O   -0.445436   0.028445
    33  O   -0.378664  -0.000593
    34  H    0.457717   0.001207
    35  Cu   0.064014   0.736852
    36  Cl  -0.540546   0.082047
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.038360   0.002475
     2  C    0.237093  -0.003830
     3  C   -0.015778   0.004914
     6  C    0.329081  -0.010441
     9  N    0.010572   0.082152
    13  C    0.443715   0.001688
    15  O   -0.478582  -0.001112
    16  O    0.037411  -0.000025
    18  C    0.330192  -0.002981
    19  C    0.012035   0.001180
    20  C    0.128435   0.002535
    23  C    0.005132  -0.004040
    26  C    0.678246  -0.000010
    27  N    0.087003   0.079538
    32  O   -0.445436   0.028445
    33  O    0.079053   0.000614
    35  Cu   0.064014   0.736852
    36  Cl  -0.540546   0.082047
 APT charges:
               1
     1  C    0.077870
     2  C    0.368713
     3  C    0.049840
     4  H   -0.021218
     5  H   -0.024198
     6  C    0.165367
     7  H   -0.008850
     8  H   -0.022607
     9  N   -0.726263
    10  H   -0.003440
    11  H    0.003841
    12  H    0.215227
    13  C    1.609610
    14  H    0.058245
    15  O   -1.158608
    16  O   -0.988088
    17  H    0.443097
    18  C    0.346648
    19  C    0.079575
    20  C    0.084137
    21  H   -0.028234
    22  H   -0.001932
    23  C    0.152824
    24  H    0.001783
    25  H   -0.011725
    26  C    1.668542
    27  N   -0.736761
    28  H    0.013970
    29  H    0.010912
    30  H    0.024485
    31  H    0.230819
    32  O   -1.220276
    33  O   -0.997036
    34  H    0.458936
    35  Cu   1.778870
    36  Cl  -0.894072
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.032454
     2  C    0.369113
     3  C    0.018382
     6  C    0.223612
     9  N   -0.511037
    13  C    1.609610
    15  O   -1.158608
    16  O   -0.544990
    18  C    0.371530
    19  C    0.049409
    20  C    0.074195
    23  C    0.177308
    26  C    1.668542
    27  N   -0.505942
    32  O   -1.220276
    33  O   -0.538100
    35  Cu   1.778870
    36  Cl  -0.894072
 Electronic spatial extent (au):  <R**2>=           5536.6150
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              4.0546    Y=              5.6901    Z=              3.0201  Tot=              7.6117
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -31.6054   YY=           -114.7358   ZZ=           -126.4102
   XY=              4.0848   XZ=            -10.9147   YZ=             -8.4716
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             59.3117   YY=            -23.8186   ZZ=            -35.4930
   XY=              4.0848   XZ=            -10.9147   YZ=             -8.4716
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             53.6349  YYY=             23.2011  ZZZ=             13.7714  XYY=             24.0307
  XXY=             36.1443  XXZ=             39.3466  XZZ=              6.1018  YZZ=             29.2191
  YYZ=              4.9521  XYZ=             17.3492
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3382.5964 YYYY=          -1366.7807 ZZZZ=          -1220.8979 XXXY=            287.9936
 XXXZ=           -107.2910 YYYX=             52.8542 YYYZ=            -38.2858 ZZZX=            -67.7286
 ZZZY=            -40.1781 XXYY=           -760.8190 XXZZ=           -819.2222 YYZZ=           -448.5062
 XXYZ=            -38.2642 YYXZ=            -14.7505 ZZXY=              4.6362
 N-N= 2.164619231000D+03 E-N=-1.119210595642D+04  KE= 2.892817218019D+03
  Exact polarizability: 231.332   1.107 196.538   4.601   2.806 187.475
 Approx polarizability: 195.527   4.569 174.408   2.028   3.106 170.823
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00288       3.23290       1.15358       1.07838
     2  C(13)             -0.00142      -1.59724      -0.56993      -0.53278
     3  C(13)              0.00198       2.23001       0.79572       0.74385
     4  H(1)               0.00014       0.63512       0.22663       0.21185
     5  H(1)              -0.00005      -0.23528      -0.08395      -0.07848
     6  C(13)             -0.00233      -2.61763      -0.93404      -0.87315
     7  H(1)               0.00017       0.76495       0.27295       0.25516
     8  H(1)              -0.00004      -0.16209      -0.05784      -0.05407
     9  N(14)              0.07659      24.74534       8.82975       8.25416
    10  H(1)               0.00004       0.15855       0.05657       0.05289
    11  H(1)               0.00048       2.16496       0.77251       0.72215
    12  H(1)              -0.00122      -5.46020      -1.94834      -1.82133
    13  C(13)             -0.00011      -0.12533      -0.04472      -0.04181
    14  H(1)               0.00041       1.81490       0.64760       0.60539
    15  O(17)             -0.00036       0.21632       0.07719       0.07216
    16  O(17)             -0.00005       0.03002       0.01071       0.01001
    17  H(1)               0.00000       0.00706       0.00252       0.00236
    18  C(13)             -0.00185      -2.08074      -0.74246      -0.69406
    19  C(13)              0.00250       2.80685       1.00155       0.93626
    20  C(13)              0.00057       0.63943       0.22816       0.21329
    21  H(1)              -0.00005      -0.21033      -0.07505      -0.07016
    22  H(1)               0.00022       1.00199       0.35754       0.33423
    23  C(13)             -0.00199      -2.23329      -0.79689      -0.74495
    24  H(1)               0.00000      -0.00695      -0.00248      -0.00232
    25  H(1)               0.00006       0.25325       0.09037       0.08447
    26  C(13)             -0.00251      -2.81733      -1.00529      -0.93976
    27  N(14)              0.07406      23.92966       8.53870       7.98208
    28  H(1)               0.00080       3.57698       1.27636       1.19315
    29  H(1)               0.00010       0.44489       0.15875       0.14840
    30  H(1)               0.00016       0.72248       0.25780       0.24099
    31  H(1)              -0.00168      -7.51681      -2.68218      -2.50734
    32  O(17)              0.06390     -38.73567     -13.82185     -12.92083
    33  O(17)              0.00507      -3.07459      -1.09709      -1.02557
    34  H(1)               0.00048       2.12340       0.75768       0.70829
    35  Cu(63)            -0.00435      -5.16351      -1.84247      -1.72236
    36  Cl(35)             0.05209      22.83872       8.14942       7.61818
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.006234     -0.002919     -0.003315
     2   Atom        0.005997     -0.002027     -0.003970
     3   Atom        0.005015     -0.002983     -0.002032
     4   Atom        0.002260     -0.001213     -0.001046
     5   Atom        0.001646     -0.000252     -0.001394
     6   Atom        0.007350     -0.004384     -0.002967
     7   Atom        0.002045     -0.001032     -0.001013
     8   Atom        0.001624     -0.001529     -0.000095
     9   Atom        0.093908     -0.050195     -0.043713
    10   Atom        0.000888      0.001705     -0.002593
    11   Atom        0.004424     -0.003760     -0.000664
    12   Atom        0.001774     -0.000338     -0.001436
    13   Atom        0.000233     -0.002565      0.002332
    14   Atom        0.006850     -0.001830     -0.005020
    15   Atom       -0.007887     -0.002947      0.010834
    16   Atom        0.000115     -0.000696      0.000582
    17   Atom        0.000469     -0.000700      0.000231
    18   Atom        0.003370      0.001360     -0.004730
    19   Atom        0.004160     -0.001967     -0.002193
    20   Atom        0.003496     -0.002701     -0.000795
    21   Atom        0.002448     -0.000876     -0.001572
    22   Atom        0.000982     -0.000450     -0.000531
    23   Atom        0.006977     -0.000040     -0.006936
    24   Atom        0.002154     -0.001214     -0.000939
    25   Atom        0.001690     -0.002007      0.000317
    26   Atom        0.010304      0.001517     -0.011821
    27   Atom        0.146513     -0.065938     -0.080575
    28   Atom       -0.001096      0.001084      0.000013
    29   Atom        0.000149      0.003819     -0.003968
    30   Atom        0.004935     -0.001762     -0.003173
    31   Atom        0.007877     -0.011841      0.003964
    32   Atom       -0.058533      0.096842     -0.038309
    33   Atom        0.004471      0.000789     -0.005260
    34   Atom        0.001060      0.000117     -0.001176
    35   Atom        2.604152     -0.463169     -2.140983
    36   Atom       -0.182244      0.038963      0.143281
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.002336     -0.001160      0.000031
     2   Atom       -0.005988      0.003524     -0.001806
     3   Atom       -0.000659     -0.002926      0.000153
     4   Atom       -0.000665      0.000565      0.000036
     5   Atom       -0.001739     -0.000397      0.000323
     6   Atom        0.002378     -0.005795     -0.001678
     7   Atom        0.000463     -0.001003     -0.000116
     8   Atom       -0.000613     -0.002145      0.000482
     9   Atom       -0.074284     -0.080370      0.034509
    10   Atom       -0.004887      0.001805     -0.002358
    11   Atom       -0.002679      0.005267     -0.001293
    12   Atom       -0.008183     -0.006908      0.014688
    13   Atom        0.002700     -0.005693     -0.004090
    14   Atom        0.005231     -0.001674     -0.000357
    15   Atom        0.003818     -0.006804     -0.012318
    16   Atom        0.001164     -0.002129     -0.001645
    17   Atom        0.000877     -0.001551     -0.000841
    18   Atom       -0.007368      0.002887     -0.002532
    19   Atom       -0.002778      0.002746     -0.000947
    20   Atom        0.000311      0.003364      0.000397
    21   Atom       -0.001784      0.000202     -0.000103
    22   Atom       -0.001310      0.001242     -0.000831
    23   Atom        0.004292      0.002278      0.003134
    24   Atom        0.000337      0.001070      0.000096
    25   Atom        0.000020      0.002817      0.000191
    26   Atom        0.002990      0.002080      0.008049
    27   Atom       -0.061250     -0.014417      0.004097
    28   Atom       -0.004894      0.004431     -0.006061
    29   Atom       -0.004839      0.000466     -0.000442
    30   Atom        0.003027     -0.001551     -0.000420
    31   Atom       -0.007119     -0.011961      0.006312
    32   Atom        0.083348      0.040131      0.083334
    33   Atom        0.005159      0.003264      0.004403
    34   Atom        0.001862      0.000882      0.000840
    35   Atom       -0.860509      0.216665      2.432175
    36   Atom        0.136478      0.158972      0.331941
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0037    -0.497    -0.177    -0.166  0.2428  0.6981  0.6736
     1 C(13)  Bbb    -0.0032    -0.432    -0.154    -0.144 -0.0779 -0.6781  0.7308
              Bcc     0.0069     0.929     0.331     0.310  0.9670 -0.2299 -0.1103
 
              Baa    -0.0052    -0.704    -0.251    -0.235  0.5220  0.7879 -0.3266
     2 C(13)  Bbb    -0.0050    -0.677    -0.242    -0.226 -0.0629  0.4175  0.9065
              Bcc     0.0103     1.381     0.493     0.461  0.8506 -0.4527  0.2675
 
              Baa    -0.0031    -0.422    -0.151    -0.141  0.3164  0.5780  0.7522
     3 C(13)  Bbb    -0.0030    -0.399    -0.142    -0.133 -0.1401  0.8127 -0.5656
              Bcc     0.0061     0.821     0.293     0.274  0.9382 -0.0736 -0.3381
 
              Baa    -0.0014    -0.750    -0.268    -0.250  0.2257  0.8676 -0.4430
     4 H(1)   Bbb    -0.0011    -0.567    -0.202    -0.189 -0.0568  0.4657  0.8831
              Bcc     0.0025     1.317     0.470     0.439  0.9725 -0.1742  0.1544
 
              Baa    -0.0015    -0.792    -0.282    -0.264 -0.0813 -0.3587  0.9299
     5 H(1)   Bbb    -0.0013    -0.671    -0.239    -0.224  0.5165  0.7828  0.3471
              Bcc     0.0027     1.462     0.522     0.488  0.8524 -0.5085 -0.1217
 
              Baa    -0.0059    -0.789    -0.282    -0.263  0.2739  0.4910  0.8270
     6 C(13)  Bbb    -0.0046    -0.620    -0.221    -0.207 -0.3564  0.8504 -0.3869
              Bcc     0.0105     1.409     0.503     0.470  0.8933  0.1887 -0.4080
 
              Baa    -0.0013    -0.702    -0.250    -0.234  0.2968 -0.0946  0.9502
     7 H(1)   Bbb    -0.0011    -0.585    -0.209    -0.195 -0.1036  0.9860  0.1306
              Bcc     0.0024     1.286     0.459     0.429  0.9493  0.1372 -0.2828
 
              Baa    -0.0017    -0.896    -0.320    -0.299 -0.0910  0.9118 -0.4005
     8 H(1)   Bbb    -0.0015    -0.813    -0.290    -0.271  0.5706  0.3774  0.7294
              Bcc     0.0032     1.709     0.610     0.570  0.8162 -0.1622 -0.5546
 
              Baa    -0.0818    -3.155    -1.126    -1.052  0.2180  0.9066 -0.3613
     9 N(14)  Bbb    -0.0806    -3.110    -1.110    -1.037  0.4839  0.2211  0.8467
              Bcc     0.1624     6.265     2.236     2.090  0.8475 -0.3594 -0.3906
 
              Baa    -0.0038    -2.035    -0.726    -0.679  0.4539  0.6584  0.6004
    10 H(1)   Bbb    -0.0033    -1.755    -0.626    -0.585 -0.6178 -0.2530  0.7445
              Bcc     0.0071     3.790     1.352     1.264 -0.6421  0.7088 -0.2919
 
              Baa    -0.0046    -2.471    -0.882    -0.824  0.4087  0.8757 -0.2573
    11 H(1)   Bbb    -0.0038    -2.036    -0.726    -0.679 -0.3871  0.4216  0.8200
              Bcc     0.0084     4.507     1.608     1.503  0.8265 -0.2355  0.5113
 
              Baa    -0.0156    -8.335    -2.974    -2.780  0.0519  0.7063 -0.7060
    12 H(1)   Bbb    -0.0044    -2.368    -0.845    -0.790  0.8617  0.3257  0.3891
              Bcc     0.0201    10.704     3.819     3.570 -0.5048  0.6286  0.5917
 
              Baa    -0.0051    -0.678    -0.242    -0.226  0.3434  0.6841  0.6434
    13 C(13)  Bbb    -0.0041    -0.544    -0.194    -0.181  0.7399 -0.6191  0.2633
              Bcc     0.0091     1.222     0.436     0.408 -0.5784 -0.3857  0.7188
 
              Baa    -0.0054    -2.855    -1.019    -0.952  0.2411 -0.2634  0.9341
    14 H(1)   Bbb    -0.0041    -2.212    -0.789    -0.738 -0.3617  0.8687  0.3384
              Bcc     0.0095     5.068     1.808     1.690  0.9006  0.4194 -0.1142
 
              Baa    -0.0103     0.743     0.265     0.248  0.5350  0.6431  0.5479
    15 O(17)  Bbb    -0.0100     0.720     0.257     0.240  0.8014 -0.5916 -0.0882
              Bcc     0.0202    -1.463    -0.522    -0.488 -0.2674 -0.4863  0.8319
 
              Baa    -0.0019     0.141     0.050     0.047  0.4408  0.5363  0.7198
    16 O(17)  Bbb    -0.0015     0.109     0.039     0.036 -0.6794  0.7234 -0.1229
              Bcc     0.0035    -0.250    -0.089    -0.083 -0.5866 -0.4349  0.6832
 
              Baa    -0.0012    -0.649    -0.232    -0.216  0.4759  0.4362  0.7637
    17 H(1)   Bbb    -0.0012    -0.623    -0.222    -0.208 -0.5564  0.8218 -0.1227
              Bcc     0.0024     1.272     0.454     0.424  0.6811  0.3666 -0.6338
 
              Baa    -0.0057    -0.763    -0.272    -0.254 -0.1721  0.1689  0.9705
    18 C(13)  Bbb    -0.0051    -0.680    -0.243    -0.227  0.6602  0.7510 -0.0137
              Bcc     0.0108     1.443     0.515     0.481  0.7311 -0.6384  0.2407
 
              Baa    -0.0032    -0.435    -0.155    -0.145 -0.4303 -0.3079  0.8485
    19 C(13)  Bbb    -0.0030    -0.401    -0.143    -0.134  0.1856  0.8898  0.4170
              Bcc     0.0062     0.836     0.298     0.279  0.8834 -0.3369  0.3258
 
              Baa    -0.0029    -0.387    -0.138    -0.129  0.2626  0.7784 -0.5702
    20 C(13)  Bbb    -0.0025    -0.333    -0.119    -0.111 -0.4073  0.6252  0.6658
              Bcc     0.0054     0.720     0.257     0.240  0.8747  0.0575  0.4812
 
              Baa    -0.0017    -0.883    -0.315    -0.295  0.3834  0.9035  0.1914
    21 H(1)   Bbb    -0.0016    -0.843    -0.301    -0.281 -0.1188 -0.1572  0.9804
              Bcc     0.0032     1.726     0.616     0.576  0.9159 -0.3987  0.0471
 
              Baa    -0.0013    -0.706    -0.252    -0.235  0.0117  0.6988  0.7152
    22 H(1)   Bbb    -0.0012    -0.625    -0.223    -0.209  0.6423  0.5430 -0.5410
              Bcc     0.0025     1.331     0.475     0.444  0.7664 -0.4657  0.4425
 
              Baa    -0.0082    -1.097    -0.391    -0.366 -0.0456 -0.3381  0.9400
    23 C(13)  Bbb    -0.0015    -0.207    -0.074    -0.069 -0.4900  0.8275  0.2739
              Bcc     0.0097     1.304     0.465     0.435  0.8705  0.4482  0.2034
 
              Baa    -0.0013    -0.681    -0.243    -0.227 -0.3107  0.2993  0.9022
    24 H(1)   Bbb    -0.0012    -0.664    -0.237    -0.221  0.0046  0.9496 -0.3135
              Bcc     0.0025     1.345     0.480     0.449  0.9505  0.0933  0.2964
 
              Baa    -0.0021    -1.122    -0.400    -0.374  0.3286  0.8314 -0.4481
    25 H(1)   Bbb    -0.0018    -0.963    -0.343    -0.321 -0.5239  0.5553  0.6459
              Bcc     0.0039     2.084     0.744     0.695  0.7858  0.0225  0.6181
 
              Baa    -0.0156    -2.096    -0.748    -0.699 -0.0241 -0.4216  0.9065
    26 C(13)  Bbb     0.0034     0.460     0.164     0.154 -0.4619  0.8088  0.3639
              Bcc     0.0122     1.636     0.584     0.546  0.8866  0.4099  0.2142
 
              Baa    -0.0824    -3.178    -1.134    -1.060  0.2358  0.9396 -0.2482
    27 N(14)  Bbb    -0.0814    -3.141    -1.121    -1.048  0.1216  0.2249  0.9668
              Bcc     0.1638     6.318     2.255     2.108  0.9642 -0.2581 -0.0612
 
              Baa    -0.0055    -2.955    -1.054    -0.986  0.0430  0.6917  0.7209
    28 H(1)   Bbb    -0.0049    -2.604    -0.929    -0.869  0.8664  0.3335 -0.3716
              Bcc     0.0104     5.559     1.983     1.854 -0.4974  0.6406 -0.5850
 
              Baa    -0.0040    -2.147    -0.766    -0.716 -0.1609 -0.0437  0.9860
    29 H(1)   Bbb    -0.0032    -1.691    -0.604    -0.564  0.8073  0.5689  0.1569
              Bcc     0.0072     3.839     1.370     1.280 -0.5678  0.8213 -0.0562
 
              Baa    -0.0035    -1.861    -0.664    -0.621  0.2477 -0.2039  0.9471
    30 H(1)   Bbb    -0.0029    -1.537    -0.548    -0.513 -0.2993  0.9137  0.2750
              Bcc     0.0064     3.398     1.212     1.133  0.9214  0.3516 -0.1653
 
              Baa    -0.0146    -7.799    -2.783    -2.601  0.1983  0.9598 -0.1985
    31 H(1)   Bbb    -0.0062    -3.305    -1.179    -1.103  0.6537  0.0214  0.7564
              Bcc     0.0208    11.104     3.962     3.704  0.7303 -0.2797 -0.6233
 
              Baa    -0.0954     6.905     2.464     2.303  0.9287 -0.3258 -0.1772
    32 O(17)  Bbb    -0.0780     5.645     2.014     1.883  0.0182 -0.4372  0.8992
              Bcc     0.1734   -12.550    -4.478    -4.186  0.3704  0.8383  0.4001
 
              Baa    -0.0076     0.550     0.196     0.184 -0.0562 -0.4365  0.8980
    33 O(17)  Bbb    -0.0023     0.168     0.060     0.056 -0.6639  0.6881  0.2929
              Bcc     0.0099    -0.718    -0.256    -0.239  0.7457  0.5797  0.3285
 
              Baa    -0.0016    -0.849    -0.303    -0.283  0.0472 -0.4817  0.8751
    34 H(1)   Bbb    -0.0013    -0.684    -0.244    -0.228  0.6588 -0.6435 -0.3897
              Bcc     0.0029     1.533     0.547     0.511  0.7508  0.5949  0.2870
 
              Baa    -3.9453  -558.583  -199.316  -186.323 -0.1036 -0.5866  0.8032
    35 Cu(63) Bbb     1.0678   151.179    53.944    50.428  0.3325  0.7407  0.5838
              Bcc     2.8775   407.404   145.372   135.895  0.9374 -0.3276 -0.1183
 
              Baa    -0.2474   -12.948    -4.620    -4.319  0.9437 -0.3071 -0.1230
    36 Cl(35) Bbb    -0.2448   -12.814    -4.572    -4.274  0.1465  0.7213 -0.6769
              Bcc     0.4922    25.762     9.192     8.593  0.2967  0.6208  0.7257
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Feb 24 17:38:34 2022, MaxMem=  1073741824 cpu:         4.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     238
 Leave Link  701 at Thu Feb 24 17:39:15 2022, MaxMem=  1073741824 cpu:       161.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Feb 24 17:39:15 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Feb 24 18:03:54 2022, MaxMem=  1073741824 cpu:      5910.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.59521481D+00 2.23866187D+00 1.18818921D+00
 Polarizability= 2.31331792D+02 1.10666512D+00 1.96537782D+02
                 4.60066780D+00 2.80572561D+00 1.87474808D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001209   -0.000002805    0.000004084
      2        6           0.000002152   -0.000011256    0.000007977
      3        6          -0.000000061    0.000001226    0.000001732
      4        1           0.000001504   -0.000011028    0.000002055
      5        1           0.000001306   -0.000002340    0.000011459
      6        6           0.000001342    0.000005191   -0.000009205
      7        1           0.000000771    0.000005827   -0.000008957
      8        1          -0.000002192    0.000009230    0.000002136
      9        7           0.000000636   -0.000001241   -0.000003277
     10        1           0.000001321   -0.000009932    0.000012758
     11        1           0.000002418   -0.000014473    0.000002529
     12        1           0.000000967    0.000002922    0.000009852
     13        6          -0.000002396    0.000009404   -0.000010120
     14        1          -0.000000555   -0.000003686   -0.000010326
     15        8          -0.000001164    0.000008401   -0.000007187
     16        8          -0.000003372    0.000014534   -0.000012463
     17        1          -0.000002869    0.000012657   -0.000016560
     18        6           0.000000973    0.000001399   -0.000008563
     19        6          -0.000000895    0.000001248   -0.000007320
     20        6           0.000001187    0.000004668    0.000003337
     21        1           0.000000309   -0.000002404   -0.000008240
     22        1          -0.000001443    0.000007948   -0.000010884
     23        6           0.000002052   -0.000004331    0.000005770
     24        1          -0.000001831    0.000004576    0.000008101
     25        1          -0.000002021    0.000011873    0.000004000
     26        6          -0.000004115    0.000001418    0.000014729
     27        7          -0.000002589   -0.000005641   -0.000001219
     28        1          -0.000001459    0.000005047   -0.000011382
     29        1           0.000000082   -0.000004329   -0.000016329
     30        1           0.000001519   -0.000006591    0.000010140
     31        1           0.000000864   -0.000011733   -0.000004337
     32        8           0.000003297   -0.000003160    0.000002277
     33        8           0.000001383    0.000003869    0.000023083
     34        1          -0.000000197    0.000003472    0.000020144
     35       29          -0.000000352   -0.000000803    0.000016038
     36       17           0.000004639   -0.000019157   -0.000015830
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000023083 RMS     0.000007654
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Feb 24 18:03:55 2022, MaxMem=  1073741824 cpu:         1.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000006857 RMS     0.000001346
 Search for a local minimum.
 Step number   1 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13463D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00043   0.00082   0.00253   0.00392   0.00409
     Eigenvalues ---    0.00448   0.00580   0.01020   0.01165   0.01336
     Eigenvalues ---    0.01364   0.01604   0.01835   0.01877   0.01961
     Eigenvalues ---    0.02487   0.02820   0.03239   0.03511   0.03610
     Eigenvalues ---    0.03735   0.04127   0.04171   0.04196   0.04274
     Eigenvalues ---    0.04339   0.04413   0.04444   0.04600   0.04664
     Eigenvalues ---    0.04811   0.04905   0.04997   0.05246   0.05316
     Eigenvalues ---    0.05454   0.05664   0.05906   0.06210   0.06341
     Eigenvalues ---    0.06435   0.06553   0.06577   0.06735   0.06765
     Eigenvalues ---    0.06955   0.07197   0.07299   0.08266   0.08853
     Eigenvalues ---    0.09500   0.09573   0.09741   0.10271   0.10430
     Eigenvalues ---    0.11135   0.12167   0.16316   0.16910   0.17118
     Eigenvalues ---    0.17335   0.18428   0.21173   0.21927   0.23601
     Eigenvalues ---    0.23731   0.24425   0.24808   0.24864   0.25515
     Eigenvalues ---    0.25554   0.25893   0.28484   0.29728   0.30124
     Eigenvalues ---    0.30799   0.32008   0.32084   0.34248   0.35383
     Eigenvalues ---    0.35565   0.35624   0.35706   0.35965   0.36001
     Eigenvalues ---    0.36440   0.36516   0.36541   0.36693   0.36709
     Eigenvalues ---    0.36781   0.37288   0.37332   0.40218   0.45649
     Eigenvalues ---    0.47511   0.50903   0.52306   0.55489   0.56001
     Eigenvalues ---    0.81562   0.91216
 RFO step:  Lambda=-4.50346635D-08 EMin= 4.34129933D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00071363 RMS(Int)=  0.00000021
 Iteration  2 RMS(Cart)=  0.00000032 RMS(Int)=  0.00000005
 ITry= 1 IFail=0 DXMaxC= 3.85D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91452   0.00000   0.00000   0.00003   0.00003   2.91455
    R2        2.92227   0.00000   0.00000  -0.00003  -0.00003   2.92224
    R3        2.04845   0.00000   0.00000   0.00001   0.00001   2.04846
    R4        2.04867   0.00000   0.00000   0.00000   0.00000   2.04867
    R5        2.79731   0.00000   0.00000   0.00002   0.00002   2.79733
    R6        2.04531   0.00000   0.00000   0.00000   0.00000   2.04531
    R7        2.04758   0.00000   0.00000   0.00000   0.00000   2.04758
    R8        2.89001   0.00000   0.00000  -0.00003  -0.00003   2.88998
    R9        2.04923   0.00000   0.00000   0.00000   0.00000   2.04923
   R10        2.05299   0.00000   0.00000   0.00000   0.00000   2.05299
   R11        2.78089   0.00000   0.00000   0.00000   0.00000   2.78089
   R12        2.84673   0.00000   0.00000   0.00002   0.00002   2.84675
   R13        2.05965   0.00000   0.00000   0.00001   0.00001   2.05966
   R14        1.91739   0.00000   0.00000  -0.00001  -0.00001   1.91738
   R15        3.80559   0.00000   0.00000   0.00006   0.00006   3.80565
   R16        2.28606   0.00000   0.00000  -0.00001  -0.00001   2.28605
   R17        2.48496   0.00000   0.00000   0.00002   0.00002   2.48498
   R18        1.81312   0.00000   0.00000   0.00000   0.00000   1.81312
   R19        2.86888   0.00000   0.00000  -0.00001   0.00000   2.86887
   R20        2.82280   0.00000   0.00000  -0.00003  -0.00003   2.82277
   R21        2.04893   0.00000   0.00000   0.00001   0.00001   2.04894
   R22        2.04471   0.00000   0.00000   0.00000   0.00000   2.04471
   R23        2.88303   0.00000   0.00000   0.00002   0.00002   2.88305
   R24        2.05406   0.00000   0.00000   0.00000   0.00000   2.05406
   R25        2.04907   0.00000   0.00000   0.00000   0.00000   2.04907
   R26        2.92183   0.00000   0.00000   0.00003   0.00003   2.92186
   R27        2.04757   0.00000   0.00000   0.00000   0.00000   2.04758
   R28        2.05345   0.00000   0.00000  -0.00001  -0.00001   2.05344
   R29        2.84450   0.00000   0.00000   0.00001   0.00001   2.84450
   R30        2.80071   0.00000   0.00000  -0.00001  -0.00001   2.80069
   R31        2.05288   0.00000   0.00000   0.00001   0.00001   2.05289
   R32        2.30569   0.00000   0.00000   0.00000   0.00000   2.30569
   R33        2.46202   0.00000   0.00000  -0.00001  -0.00001   2.46200
   R34        1.90756   0.00000   0.00000   0.00000   0.00000   1.90756
   R35        3.82938   0.00000   0.00000   0.00006   0.00006   3.82944
   R36        3.86148   0.00000   0.00000  -0.00009  -0.00009   3.86139
   R37        1.81537   0.00000   0.00000   0.00000   0.00000   1.81537
   R38        4.29985   0.00000   0.00000  -0.00007  -0.00007   4.29978
    A1        1.84140   0.00000   0.00000   0.00000   0.00000   1.84140
    A2        1.92925   0.00000   0.00000  -0.00004  -0.00004   1.92921
    A3        1.93997   0.00000   0.00000   0.00006   0.00006   1.94003
    A4        1.94668   0.00000   0.00000  -0.00006  -0.00006   1.94661
    A5        1.92818   0.00000   0.00000   0.00004   0.00004   1.92822
    A6        1.87929   0.00000   0.00000   0.00000   0.00000   1.87929
    A7        1.83689   0.00000   0.00000   0.00004   0.00004   1.83693
    A8        1.98788   0.00000   0.00000   0.00000   0.00000   1.98788
    A9        1.94805   0.00000   0.00000  -0.00001  -0.00001   1.94804
   A10        1.91115   0.00000   0.00000  -0.00004  -0.00004   1.91111
   A11        1.87773   0.00000   0.00000   0.00002   0.00002   1.87775
   A12        1.89826   0.00000   0.00000  -0.00001  -0.00001   1.89825
   A13        1.79132   0.00000   0.00000  -0.00004  -0.00004   1.79128
   A14        1.95930   0.00000   0.00000  -0.00001  -0.00001   1.95929
   A15        1.93297   0.00000   0.00000   0.00001   0.00001   1.93297
   A16        1.95889   0.00000   0.00000   0.00009   0.00009   1.95898
   A17        1.93110   0.00000   0.00000  -0.00004  -0.00004   1.93106
   A18        1.88982   0.00000   0.00000  -0.00001  -0.00001   1.88982
   A19        1.82997   0.00000   0.00000  -0.00006  -0.00006   1.82991
   A20        2.11074   0.00000   0.00000   0.00005   0.00005   2.11080
   A21        1.90962   0.00000   0.00000   0.00000   0.00000   1.90961
   A22        1.89981   0.00000   0.00000   0.00005   0.00005   1.89985
   A23        1.86262   0.00000   0.00000   0.00000   0.00000   1.86262
   A24        1.83877   0.00000   0.00000  -0.00004  -0.00004   1.83874
   A25        1.79757   0.00000   0.00000   0.00002   0.00002   1.79760
   A26        1.86842   0.00000   0.00000   0.00000   0.00000   1.86843
   A27        2.18626   0.00000   0.00000  -0.00011  -0.00011   2.18615
   A28        1.87822   0.00000   0.00000   0.00000   0.00000   1.87821
   A29        1.93297   0.00000   0.00000   0.00009   0.00009   1.93306
   A30        1.78412   0.00000   0.00000   0.00000   0.00000   1.78412
   A31        2.10510   0.00000   0.00000   0.00001   0.00001   2.10511
   A32        2.07909   0.00001   0.00000   0.00000   0.00000   2.07909
   A33        2.09798   0.00000   0.00000  -0.00002  -0.00002   2.09796
   A34        1.97652   0.00000   0.00000   0.00004   0.00004   1.97656
   A35        1.82286   0.00000   0.00000  -0.00002  -0.00002   1.82284
   A36        1.93705   0.00000   0.00000   0.00000   0.00000   1.93705
   A37        2.00342   0.00000   0.00000   0.00002   0.00002   2.00344
   A38        1.89551   0.00000   0.00000   0.00000   0.00000   1.89551
   A39        1.90384   0.00000   0.00000   0.00001   0.00001   1.90384
   A40        1.89748   0.00000   0.00000   0.00000   0.00000   1.89748
   A41        1.79039   0.00000   0.00000   0.00001   0.00001   1.79040
   A42        1.92922   0.00000   0.00000  -0.00001  -0.00001   1.92921
   A43        1.96131   0.00000   0.00000   0.00001   0.00001   1.96131
   A44        1.93027   0.00000   0.00000   0.00000   0.00000   1.93028
   A45        1.96012   0.00000   0.00000  -0.00001  -0.00001   1.96011
   A46        1.89180   0.00000   0.00000   0.00000   0.00000   1.89179
   A47        1.79601   0.00000   0.00000   0.00004   0.00004   1.79605
   A48        1.97687   0.00000   0.00000  -0.00002  -0.00002   1.97684
   A49        1.92126   0.00000   0.00000  -0.00001  -0.00001   1.92126
   A50        1.94796   0.00000   0.00000  -0.00002  -0.00002   1.94794
   A51        1.93087   0.00000   0.00000   0.00002   0.00002   1.93089
   A52        1.89021   0.00000   0.00000  -0.00001  -0.00001   1.89020
   A53        1.98073   0.00000   0.00000   0.00007   0.00007   1.98080
   A54        1.86289   0.00000   0.00000   0.00003   0.00003   1.86292
   A55        1.93072   0.00000   0.00000   0.00001   0.00001   1.93073
   A56        1.90352   0.00000   0.00000  -0.00003  -0.00003   1.90348
   A57        1.87401   0.00000   0.00000  -0.00008  -0.00008   1.87392
   A58        1.91150   0.00000   0.00000   0.00000   0.00000   1.91150
   A59        2.12484   0.00000   0.00000  -0.00002  -0.00002   2.12482
   A60        2.08458   0.00000   0.00000   0.00003   0.00003   2.08460
   A61        2.07377   0.00000   0.00000  -0.00001  -0.00001   2.07376
   A62        1.87449   0.00000   0.00000  -0.00003  -0.00003   1.87446
   A63        1.88839   0.00000   0.00000  -0.00001  -0.00001   1.88837
   A64        1.99704   0.00000   0.00000  -0.00006  -0.00006   1.99698
   A65        1.89498   0.00000   0.00000  -0.00001  -0.00001   1.89497
   A66        1.96099   0.00000   0.00000   0.00001   0.00001   1.96100
   A67        1.84474   0.00000   0.00000   0.00011   0.00011   1.84485
   A68        2.00503   0.00000   0.00000   0.00005   0.00005   2.00509
   A69        1.98754   0.00000   0.00000   0.00000   0.00000   1.98754
   A70        1.55004   0.00000   0.00000  -0.00013  -0.00013   1.54991
   A71        1.68593   0.00000   0.00000  -0.00002  -0.00002   1.68591
   A72        1.42223   0.00000   0.00000  -0.00003  -0.00003   1.42219
   A73        1.65157   0.00000   0.00000   0.00004   0.00004   1.65162
   A74        2.83176   0.00001   0.00000   0.00104   0.00104   2.83279
   A75        2.97227   0.00000   0.00000  -0.00017  -0.00017   2.97210
   A76        3.02555   0.00000   0.00000   0.00025   0.00025   3.02581
    D1       -0.27112   0.00000   0.00000   0.00058   0.00058  -0.27053
    D2       -2.36458   0.00000   0.00000   0.00060   0.00060  -2.36398
    D3        1.76067   0.00000   0.00000   0.00062   0.00062   1.76130
    D4       -2.37795   0.00000   0.00000   0.00068   0.00068  -2.37727
    D5        1.81176   0.00000   0.00000   0.00070   0.00070   1.81246
    D6       -0.34617   0.00000   0.00000   0.00072   0.00072  -0.34544
    D7        1.81935   0.00000   0.00000   0.00066   0.00066   1.82002
    D8       -0.27412   0.00000   0.00000   0.00068   0.00068  -0.27343
    D9       -2.43204   0.00000   0.00000   0.00070   0.00070  -2.43134
   D10       -0.18720   0.00000   0.00000  -0.00061  -0.00061  -0.18781
   D11       -2.29411   0.00000   0.00000  -0.00069  -0.00069  -2.29480
   D12        1.87437   0.00000   0.00000  -0.00068  -0.00068   1.87369
   D13        1.90820   0.00000   0.00000  -0.00069  -0.00069   1.90751
   D14       -0.19870   0.00000   0.00000  -0.00077  -0.00077  -0.19948
   D15       -2.31341   0.00000   0.00000  -0.00076  -0.00076  -2.31417
   D16       -2.28543   0.00000   0.00000  -0.00070  -0.00070  -2.28614
   D17        1.89085   0.00000   0.00000  -0.00078  -0.00078   1.89006
   D18       -0.22386   0.00000   0.00000  -0.00077  -0.00077  -0.22463
   D19        0.64141   0.00000   0.00000  -0.00031  -0.00031   0.64110
   D20       -1.33612   0.00000   0.00000  -0.00032  -0.00032  -1.33644
   D21        2.86636   0.00000   0.00000  -0.00025  -0.00025   2.86611
   D22        2.78496   0.00000   0.00000  -0.00031  -0.00031   2.78464
   D23        0.80742   0.00000   0.00000  -0.00032  -0.00032   0.80710
   D24       -1.27328   0.00000   0.00000  -0.00024  -0.00024  -1.27353
   D25       -1.43793   0.00000   0.00000  -0.00033  -0.00033  -1.43826
   D26        2.86772   0.00000   0.00000  -0.00034  -0.00034   2.86738
   D27        0.78701   0.00000   0.00000  -0.00026  -0.00026   0.78675
   D28        0.58938   0.00000   0.00000   0.00043   0.00043   0.58981
   D29        2.74090   0.00000   0.00000   0.00048   0.00048   2.74138
   D30       -1.40280   0.00000   0.00000   0.00047   0.00047  -1.40233
   D31        2.69657   0.00000   0.00000   0.00044   0.00044   2.69701
   D32       -1.43510   0.00000   0.00000   0.00049   0.00049  -1.43461
   D33        0.70439   0.00000   0.00000   0.00048   0.00048   0.70486
   D34       -1.47351   0.00000   0.00000   0.00047   0.00047  -1.47304
   D35        0.67801   0.00000   0.00000   0.00051   0.00051   0.67852
   D36        2.81750   0.00000   0.00000   0.00050   0.00050   2.81800
   D37       -0.77569   0.00000   0.00000  -0.00008  -0.00008  -0.77577
   D38        1.19467   0.00000   0.00000  -0.00006  -0.00006   1.19461
   D39        3.13141   0.00000   0.00000  -0.00002  -0.00002   3.13138
   D40       -3.05740   0.00000   0.00000  -0.00013  -0.00013  -3.05753
   D41       -1.08703   0.00000   0.00000  -0.00012  -0.00012  -1.08715
   D42        0.84970   0.00000   0.00000  -0.00008  -0.00008   0.84962
   D43        1.24925   0.00000   0.00000  -0.00011  -0.00011   1.24913
   D44       -3.06358   0.00000   0.00000  -0.00010  -0.00010  -3.06367
   D45       -1.12684   0.00000   0.00000  -0.00006  -0.00006  -1.12690
   D46       -2.52857   0.00000   0.00000  -0.00004  -0.00004  -2.52862
   D47        0.66148   0.00000   0.00000   0.00001   0.00001   0.66149
   D48       -0.41050   0.00000   0.00000  -0.00005  -0.00005  -0.41055
   D49        2.77955   0.00000   0.00000   0.00001   0.00001   2.77956
   D50        1.58166   0.00000   0.00000  -0.00005  -0.00005   1.58162
   D51       -1.51147   0.00000   0.00000   0.00001   0.00001  -1.51146
   D52        1.80582   0.00000   0.00000   0.00084   0.00084   1.80667
   D53       -1.03986   0.00000   0.00000  -0.00020  -0.00020  -1.04006
   D54       -2.30932   0.00000   0.00000   0.00088   0.00088  -2.30844
   D55        1.12818   0.00000   0.00000  -0.00016  -0.00016   1.12802
   D56       -0.31259   0.00000   0.00000   0.00091   0.00091  -0.31168
   D57        3.12491   0.00000   0.00000  -0.00013  -0.00013   3.12478
   D58       -0.05456   0.00000   0.00000  -0.00006  -0.00006  -0.05462
   D59        3.13529   0.00000   0.00000  -0.00001  -0.00001   3.13528
   D60        0.68186   0.00000   0.00000   0.00008   0.00008   0.68194
   D61       -1.37654   0.00000   0.00000   0.00008   0.00008  -1.37646
   D62        2.79068   0.00000   0.00000   0.00009   0.00009   2.79077
   D63       -1.35753   0.00000   0.00000   0.00010   0.00010  -1.35744
   D64        2.86725   0.00000   0.00000   0.00009   0.00009   2.86734
   D65        0.75129   0.00000   0.00000   0.00010   0.00010   0.75139
   D66        2.76564   0.00000   0.00000   0.00009   0.00009   2.76573
   D67        0.70724   0.00000   0.00000   0.00008   0.00008   0.70732
   D68       -1.40872   0.00000   0.00000   0.00009   0.00009  -1.40863
   D69       -0.44592   0.00000   0.00000  -0.00037  -0.00037  -0.44629
   D70        1.59657   0.00000   0.00000  -0.00041  -0.00041   1.59617
   D71       -2.63555   0.00000   0.00000  -0.00031  -0.00031  -2.63586
   D72        1.62200   0.00000   0.00000  -0.00038  -0.00038   1.62161
   D73       -2.61870   0.00000   0.00000  -0.00042  -0.00042  -2.61912
   D74       -0.56763   0.00000   0.00000  -0.00033  -0.00033  -0.56796
   D75       -2.59573   0.00000   0.00000  -0.00039  -0.00039  -2.59612
   D76       -0.55324   0.00000   0.00000  -0.00042  -0.00042  -0.55366
   D77        1.49783   0.00000   0.00000  -0.00033  -0.00033   1.49750
   D78       -0.64757   0.00000   0.00000   0.00023   0.00023  -0.64734
   D79       -2.75329   0.00000   0.00000   0.00024   0.00024  -2.75305
   D80        1.41095   0.00000   0.00000   0.00027   0.00027   1.41122
   D81        1.41008   0.00000   0.00000   0.00023   0.00023   1.41031
   D82       -0.69564   0.00000   0.00000   0.00023   0.00023  -0.69541
   D83       -2.81458   0.00000   0.00000   0.00026   0.00026  -2.81431
   D84       -2.75721   0.00000   0.00000   0.00022   0.00022  -2.75699
   D85        1.42026   0.00000   0.00000   0.00022   0.00022   1.42048
   D86       -0.69868   0.00000   0.00000   0.00026   0.00026  -0.69843
   D87        2.48280   0.00000   0.00000  -0.00043  -0.00043   2.48237
   D88        0.38547   0.00000   0.00000  -0.00045  -0.00045   0.38501
   D89       -1.69281   0.00000   0.00000  -0.00048  -0.00048  -1.69329
   D90       -1.67497   0.00000   0.00000  -0.00044  -0.00044  -1.67541
   D91        2.51089   0.00000   0.00000  -0.00046  -0.00046   2.51043
   D92        0.43261   0.00000   0.00000  -0.00049  -0.00049   0.43213
   D93        0.43105   0.00000   0.00000  -0.00045  -0.00045   0.43060
   D94       -1.66628   0.00000   0.00000  -0.00047  -0.00047  -1.66675
   D95        2.53863   0.00000   0.00000  -0.00050  -0.00050   2.53813
   D96       -2.09471   0.00000   0.00000  -0.00043  -0.00043  -2.09514
   D97        1.04535   0.00000   0.00000  -0.00034  -0.00034   1.04500
   D98       -0.02057   0.00000   0.00000  -0.00037  -0.00037  -0.02094
   D99        3.11949   0.00000   0.00000  -0.00028  -0.00028   3.11920
   D100       2.04923   0.00000   0.00000  -0.00043  -0.00043   2.04880
   D101      -1.09390   0.00000   0.00000  -0.00035  -0.00035  -1.09425
   D102       0.03416   0.00000   0.00000   0.00051   0.00051   0.03467
   D103      -2.00402   0.00000   0.00000   0.00055   0.00055  -2.00347
   D104       2.24519   0.00000   0.00000   0.00041   0.00041   2.24560
   D105      -2.11212   0.00000   0.00000   0.00042   0.00042  -2.11169
   D106       2.13289   0.00000   0.00000   0.00046   0.00046   2.13336
   D107       0.09892   0.00000   0.00000   0.00033   0.00033   0.09925
   D108       2.12487   0.00000   0.00000   0.00054   0.00054   2.12542
   D109       0.08670   0.00000   0.00000   0.00058   0.00058   0.08728
   D110      -1.94727   0.00000   0.00000   0.00045   0.00045  -1.94683
   D111      -0.06949   0.00000   0.00000   0.00021   0.00021  -0.06928
   D112       3.07363   0.00000   0.00000   0.00012   0.00012   3.07375
   D113       0.01722   0.00000   0.00000  -0.00022  -0.00022   0.01700
   D114      -3.12587   0.00000   0.00000  -0.00013  -0.00013  -3.12600
   D115       2.03805   0.00000   0.00000  -0.00028  -0.00028   2.03777
   D116      -1.40794   0.00000   0.00000   0.00079   0.00079  -1.40715
   D117      -0.10542   0.00000   0.00000  -0.00020  -0.00020  -0.10561
   D118       2.73177   0.00000   0.00000   0.00087   0.00087   2.73264
   D119      -2.16929   0.00000   0.00000  -0.00026  -0.00026  -2.16954
   D120       0.66790   0.00000   0.00000   0.00081   0.00081   0.66871
   D121       3.12419   0.00000   0.00000   0.00025   0.00025   3.12445
   D122       0.09864   0.00000   0.00000   0.00000   0.00000   0.09864
   D123      -1.27087   0.00000   0.00000   0.00078   0.00078  -1.27009
         Item               Value     Threshold  Converged?
 Maximum Force            0.000007     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.003847     0.001800     NO 
 RMS     Displacement     0.000714     0.001200     YES
 Predicted change in Energy=-2.251733D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Feb 24 18:03:56 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.047759    1.383401    0.414605
      2          6           0        2.670349    1.394555    1.108400
      3          6           0        3.916341    0.373396   -0.748976
      4          1           0        4.822682    1.087681    1.112525
      5          1           0        4.303266    2.366707    0.036299
      6          6           0        2.577996   -0.305040   -0.453431
      7          1           0        4.738219   -0.333590   -0.774027
      8          1           0        3.881445    0.889315   -1.704417
      9          7           0        1.746115    0.748629    0.149329
     10          1           0        2.307910    2.385957    1.347570
     11          1           0        2.673973    0.797310    2.012463
     12          1           0        1.543135    1.430832   -0.573774
     13          6           0        1.792636   -0.978624   -1.548346
     14          1           0        2.719936   -1.068455    0.311411
     15          8           0        0.583215   -0.951752   -1.544979
     16          8           0        2.436948   -1.645113   -2.481008
     17          1           0        3.390932   -1.595079   -2.391695
     18          6           0       -2.379450   -1.719442   -0.093797
     19          6           0       -3.829870   -1.522061   -0.496383
     20          6           0       -3.882683   -0.034276   -0.829986
     21          1           0       -4.491018   -1.751128    0.335423
     22          1           0       -4.112508   -2.143089   -1.339112
     23          6           0       -2.941427    0.590038    0.225922
     24          1           0       -4.881112    0.382449   -0.770662
     25          1           0       -3.500470    0.137032   -1.832653
     26          6           0       -2.112837    1.728113   -0.306986
     27          7           0       -2.038923   -0.491766    0.686031
     28          1           0       -1.737033   -1.764436   -0.966082
     29          1           0       -2.193514   -2.591112    0.519697
     30          1           0       -3.511100    0.970659    1.068977
     31          1           0       -2.227440   -0.675021    1.660628
     32          8           0       -0.893262    1.692203   -0.300594
     33          8           0       -2.707565    2.781546   -0.790680
     34          1           0       -3.666412    2.740517   -0.748476
     35         29           0       -0.086364    0.042980    0.596230
     36         17           0        0.587801   -1.458753    2.167055
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542314   0.000000
     3  C    1.546384   2.458680   0.000000
     4  H    1.083997   2.174103   2.190170   0.000000
     5  H    1.084108   2.181948   2.177075   1.750418   0.000000
     6  C    2.400943   2.310079   1.529311   3.070913   3.217860
     7  H    2.199464   3.287263   1.084408   2.363520   2.852616
     8  H    2.182209   3.103862   1.086396   2.976649   2.321791
     9  N    2.402264   1.480285   2.378578   3.241600   3.028196
    10  H    2.214185   1.082333   3.321590   2.839868   2.387728
    11  H    2.187222   1.083533   3.057569   2.347585   3.003802
    12  H    2.693007   2.025250   2.604030   3.703618   2.977645
    13  C    3.810239   3.668877   2.641415   4.531119   4.472762
    14  H    2.790226   2.589221   2.152845   3.116448   3.792487
    15  O    4.614757   4.111168   3.674149   5.403212   5.229856
    16  O    4.489008   4.709342   3.043504   5.106210   5.090646
    17  H    4.144646   4.659165   2.617151   4.639685   4.735321
    18  C    7.155077   6.053323   6.666800   7.823417   7.834043
    19  C    8.445630   7.303070   7.978744   9.179652   9.030735
    20  C    8.151732   6.981485   7.810092   8.989745   8.574668
    21  H    9.096277   7.859897   8.739177   9.767688   9.715218
    22  H    9.060994   8.031960   8.434653   9.812544   9.646515
    23  C    7.036601   5.737425   6.930104   7.830396   7.461775
    24  H    9.062644   7.847280   8.797485   9.909963   9.430868
    25  H    7.973668   6.950552   7.499288   8.879903   8.328429
    26  C    6.212283   4.999345   6.195289   7.108206   6.456936
    27  N    6.374765   5.090565   6.186512   7.053948   6.986872
    28  H    6.728967   5.805835   6.047983   7.448828   7.386225
    29  H    7.400088   6.315796   6.908558   7.944305   8.186684
    30  H    7.598350   6.196092   7.669978   8.334718   8.004979
    31  H    6.720700   5.345694   6.682172   7.287782   7.385166
    32  O    5.002056   3.843590   5.007253   5.918984   5.250939
    33  O    7.002994   5.869601   7.048195   7.949591   7.071614
    34  H    7.918520   6.739002   7.943639   8.846463   8.016942
    35  Cu   4.349792   3.112642   4.235611   5.045463   4.998207
    36  Cl   4.808350   3.687699   4.789488   5.052779   5.742730
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.184070   0.000000
     8  H    2.165741   1.759314   0.000000
     9  N    1.471586   3.313076   2.831219   0.000000
    10  H    3.249310   4.219421   3.745741   2.105288   0.000000
    11  H    2.702780   3.647544   3.909175   2.081960   1.760649
    12  H    2.024518   3.655386   2.653165   1.014633   2.277873
    13  C    1.506435   3.113214   2.806542   2.422327   4.469031
    14  H    1.089922   2.406589   3.040646   2.067944   3.629925
    15  O    2.364078   4.270896   3.780644   2.667267   4.741488
    16  O    2.434494   3.151147   3.018773   3.622972   5.560952
    17  H    2.466158   2.454259   2.623961   3.828211   5.568096
    18  C    5.167798   7.283166   6.971264   4.813603   6.395559
    19  C    6.522556   8.654577   8.169362   6.055130   7.506338
    20  C    6.477305   8.626278   7.867613   5.766747   6.994477
    21  H    7.258403   9.403143   9.012825   6.721997   8.022800
    22  H    6.994690   9.051462   8.557582   6.700817   8.303750
    23  C    5.632647   7.799356   7.096997   4.690850   5.660296
    24  H    7.497437   9.645945   8.826734   6.700792   7.757769
    25  H    6.248634   8.319746   7.421257   5.641716   6.993480
    26  C    5.114594   7.169778   6.211909   4.007383   4.765849
    27  N    4.759115   6.934440   6.532411   4.019098   5.254891
    28  H    4.583898   6.634237   6.257382   4.437562   6.240217
    29  H    5.379629   7.403989   7.346100   5.178004   6.761613
    30  H    6.404860   8.552719   7.896079   5.341663   5.995128
    31  H    5.262922   7.386781   7.147668   4.483297   5.480601
    32  O    4.007739   6.003463   5.041149   2.838851   3.666775
    33  O    6.130082   8.071187   6.915960   4.985141   5.466588
    34  H    6.953783   8.949224   7.830129   5.836876   6.341265
    35  Cu   2.884738   5.029514   4.663986   2.013862   3.433162
    36  Cl   3.486958   5.209791   5.599090   3.207093   4.290935
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.892882   0.000000
    13  C    4.075544   2.611038   0.000000
    14  H    2.525227   2.900836   2.080061   0.000000
    15  O    4.481727   2.746160   1.209724   2.832910   0.000000
    16  O    5.119853   3.727986   1.314992   2.865348   2.189344
    17  H    5.063020   3.984386   1.909400   2.834493   3.002345
    18  C    6.025566   5.053838   4.480047   5.156715   3.387131
    19  C    7.346684   6.131457   5.745827   6.615002   4.571666
    20  C    7.194497   5.625983   5.798023   6.779888   4.614891
    21  H    7.787431   6.882043   6.605274   7.243236   5.470169
    22  H    8.120056   6.733866   6.022497   7.110650   4.848863
    23  C    5.896389   4.632251   5.293399   5.899910   4.235128
    24  H    8.062084   6.512206   6.855379   7.813574   5.677898
    25  H    7.303741   5.356926   5.416871   6.689070   4.236117
    26  C    5.399980   3.677728   4.911223   5.617731   3.997874
    27  N    5.062858   4.256129   4.462098   4.808290   3.473413
    28  H    5.906881   4.595993   3.662662   4.688385   2.525694
    29  H    6.115733   5.597702   4.771406   5.148190   3.828918
    30  H    6.259021   5.334387   6.227335   6.599826   5.224160
    31  H    5.129854   4.862552   5.152737   5.143123   4.272268
    32  O    4.344678   2.465558   3.988013   4.588135   3.273985
    33  O    6.384023   4.465415   5.913099   6.744989   5.033459
    34  H    7.183266   5.374493   6.653796   7.511129   5.685648
    35  Cu   3.192834   2.439326   3.028782   3.031786   2.454099
    36  Cl   3.076659   4.095670   3.935271   2.853375   3.746501
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.959461   0.000000
    18  C    5.376057   6.212335   0.000000
    19  C    6.574716   7.465757   1.518142   0.000000
    20  C    6.727437   7.601350   2.375178   1.525642   0.000000
    21  H    7.479320   8.341862   2.154983   1.086963   2.162366
    22  H    6.666879   7.596700   2.175724   1.084320   2.181540
    23  C    6.422639   7.192039   2.398278   2.402503   1.546180
    24  H    7.783977   8.658238   3.336826   2.192601   1.083532
    25  H    6.232924   7.127704   2.779713   2.155623   1.086635
    26  C    6.066759   6.758779   3.464415   3.680721   2.551842
    27  N    5.603014   6.338220   1.493746   2.380567   2.430443
    28  H    4.441999   5.325137   1.084253   2.158548   2.759672
    29  H    5.598243   6.376075   1.082014   2.202941   3.348484
    30  H    7.404319   8.136174   3.141548   2.960680   2.180374
    31  H    6.312745   6.988128   2.047420   2.817438   3.058355
    32  O    5.194438   5.790791   3.727042   4.358153   3.492509
    33  O    6.994179   7.675270   4.566421   4.457266   3.051443
    34  H    7.712744   8.444150   4.687869   4.273154   2.784403
    35  Cu   4.322748   4.868523   2.973300   4.202023   4.056119
    36  Cl   5.005853   5.353348   3.739517   5.158850   5.567461
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.760957   0.000000
    23  C    2.809675   3.360170   0.000000
    24  H    2.434697   2.700413   2.190582   0.000000
    25  H    3.040869   2.411871   2.180705   1.759042   0.000000
    26  C    4.263044   4.477741   1.505247   3.112741   2.604750
    27  N    2.778791   3.335838   1.482064   3.311230   2.979140
    28  H    3.046067   2.434216   2.900859   3.812157   2.734271
    29  H    2.453172   2.708954   3.281066   4.210734   3.832030
    30  H    2.984370   3.981961   1.086344   2.367952   3.019024
    31  H    2.835128   3.834989   2.041698   3.751184   3.805660
    32  O    5.020447   5.113856   2.384736   4.223667   3.400485
    33  O    4.999395   5.150405   2.427114   3.237341   2.950909
    34  H    4.693579   4.939378   2.469740   2.652636   2.825086
    35  Cu   4.763173   4.973357   2.930493   4.997324   4.190995
    36  Cl   5.406918   5.903764   4.518959   6.475278   5.937858
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.432984   0.000000
    28  H    3.574008   2.107202   0.000000
    29  H    4.398366   2.111592   1.760485   0.000000
    30  H    2.102892   2.110129   3.843114   3.837181   0.000000
    31  H    3.108004   1.009436   2.885641   2.230309   2.169354
    32  O    1.220120   2.656255   3.619831   4.550860   3.041287
    33  O    1.302837   3.652716   4.651737   5.553989   2.717224
    34  H    1.906167   3.892838   4.905554   5.674854   2.541585
    35  Cu   2.786048   2.026452   2.903839   3.374075   3.579511
    36  Cl   4.854940   3.166730   3.913418   3.425163   4.889664
                   31         32         33         34         35
    31  H    0.000000
    32  O    3.351145   0.000000
    33  O    4.264656   2.172222   0.000000
    34  H    4.420443   2.998319   0.960652   0.000000
    35  Cu   2.496533   2.043359   4.036578   4.679924   0.000000
    36  Cl   2.965854   4.267478   6.130887   6.650754   2.275345
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.56D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.047859    1.382358   -0.417123
      2          6           0       -2.670477    1.392383   -1.110988
      3          6           0       -3.916306    0.374467    0.748275
      4          1           0       -4.822782    1.085309   -1.114478
      5          1           0       -4.303440    2.366322   -0.040582
      6          6           0       -2.577911   -0.304381    0.453904
      7          1           0       -4.738119   -0.332547    0.774634
      8          1           0       -3.881420    0.892113    1.702782
      9          7           0       -1.746148    0.748274   -0.150789
     10          1           0       -2.308136    2.383385   -1.351962
     11          1           0       -2.674081    0.793508   -2.013972
     12          1           0       -1.543202    1.431799    0.571074
     13          6           0       -1.792448   -0.975916    1.550004
     14          1           0       -2.719811   -1.069188   -0.309553
     15          8           0       -0.583030   -0.948941    1.546542
     16          8           0       -2.436665   -1.640779    2.483892
     17          1           0       -3.390657   -1.590992    2.394525
     18          6           0        2.379649   -1.718983    0.096635
     19          6           0        3.830067   -1.520745    0.498809
     20          6           0        3.882758   -0.032356    0.829723
     21          1           0        4.491203   -1.751253   -0.332608
     22          1           0        4.112792   -2.140224    1.342646
     23          6           0        2.941406    0.589967   -0.227274
     24          1           0        4.881147    0.384352    0.769609
     25          1           0        3.500568    0.140728    1.832094
     26          6           0        2.112733    1.728927    0.303611
     27          7           0        2.038982   -0.492748   -0.685395
     28          1           0        1.737269   -1.762460    0.969024
     29          1           0        2.193769   -2.591776   -0.515278
     30          1           0        3.511013    0.969117   -1.071037
     31          1           0        2.227479   -0.677744   -1.659666
     32          8           0        0.893162    1.692896    0.297329
     33          8           0        2.707384    2.783286    0.785380
     34          1           0        3.666233    2.742267    0.743213
     35         29           0        0.086378    0.041984   -0.596485
     36         17           0       -0.587711   -1.462643   -2.164571
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5261080      0.2324193      0.2234023
 Leave Link  202 at Thu Feb 24 18:03:56 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2164.6214788851 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2542
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.18D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     186
 GePol: Fraction of low-weight points (<1% of avg)   =       7.32%
 GePol: Cavity surface area                          =    336.999 Ang**2
 GePol: Cavity volume                                =    369.115 Ang**3
 Leave Link  301 at Thu Feb 24 18:03:56 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  2.93D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  6.83D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   484   484   484   484   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Thu Feb 24 18:03:57 2022, MaxMem=  1073741824 cpu:         3.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Feb 24 18:03:57 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-14228.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000924   -0.000012   -0.000040 Ang=   0.11 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Thu Feb 24 18:03:59 2022, MaxMem=  1073741824 cpu:         3.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19385292.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2528.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.68D-15 for   2060   1821.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   2528.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.86D-13 for   2138   2024.
 E= -2902.32541088184    
 DIIS: error= 1.18D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.32541088184     IErMin= 1 ErrMin= 1.18D-04
 ErrMax= 1.18D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 1.74D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.489 Goal=   None    Shift=    0.000
 Gap=     0.492 Goal=   None    Shift=    0.000
 RMSDP=2.27D-05 MaxDP=2.22D-03              OVMax= 1.77D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.03D-05    CP:  1.00D+00
 E= -2902.32541241741     Delta-E=       -0.000001535571 Rises=F Damp=F
 DIIS: error= 3.33D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.32541241741     IErMin= 2 ErrMin= 3.33D-06
 ErrMax= 3.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 1.74D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.236D-01 0.102D+01
 Coeff:     -0.236D-01 0.102D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.55D-06 MaxDP=1.96D-04 DE=-1.54D-06 OVMax= 5.20D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.01D-06    CP:  1.00D+00  1.06D+00
 E= -2902.32541247353     Delta-E=       -0.000000056112 Rises=F Damp=F
 DIIS: error= 1.76D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.32541247353     IErMin= 3 ErrMin= 1.76D-06
 ErrMax= 1.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-08 BMatP= 1.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.926D-02 0.208D+00 0.801D+00
 Coeff:     -0.926D-02 0.208D+00 0.801D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.52D-06 MaxDP=2.26D-04 DE=-5.61D-08 OVMax= 2.43D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.10D-06    CP:  1.00D+00  1.04D+00  9.67D-01
 E= -2902.32541247770     Delta-E=       -0.000000004172 Rises=F Damp=F
 DIIS: error= 1.79D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.32541247770     IErMin= 3 ErrMin= 1.76D-06
 ErrMax= 1.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 2.51D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.752D-04-0.118D+00 0.466D+00 0.652D+00
 Coeff:      0.752D-04-0.118D+00 0.466D+00 0.652D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=6.67D-07 MaxDP=8.35D-05 DE=-4.17D-09 OVMax= 1.23D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.60D-07    CP:  1.00D+00  1.05D+00  1.13D+00  7.60D-01
 E= -2902.32541248131     Delta-E=       -0.000000003615 Rises=F Damp=F
 DIIS: error= 3.69D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.32541248131     IErMin= 5 ErrMin= 3.69D-07
 ErrMax= 3.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.45D-10 BMatP= 1.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.361D-03-0.562D-01 0.160D+00 0.266D+00 0.629D+00
 Coeff:      0.361D-03-0.562D-01 0.160D+00 0.266D+00 0.629D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.27D-07 MaxDP=3.28D-05 DE=-3.62D-09 OVMax= 6.68D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.62D-07    CP:  1.00D+00  1.05D+00  1.15D+00  8.36D-01  9.77D-01
 E= -2902.32541248182     Delta-E=       -0.000000000503 Rises=F Damp=F
 DIIS: error= 3.01D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.32541248182     IErMin= 6 ErrMin= 3.01D-07
 ErrMax= 3.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-10 BMatP= 6.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.933D-04 0.123D-01-0.687D-01-0.841D-01 0.186D+00 0.954D+00
 Coeff:      0.933D-04 0.123D-01-0.687D-01-0.841D-01 0.186D+00 0.954D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.65D-07 MaxDP=1.49D-05 DE=-5.03D-10 OVMax= 1.05D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.85D-08    CP:  1.00D+00  1.05D+00  1.16D+00  8.36D-01  1.34D+00
                    CP:  1.51D+00
 E= -2902.32541248212     Delta-E=       -0.000000000302 Rises=F Damp=F
 DIIS: error= 2.69D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32541248212     IErMin= 7 ErrMin= 2.69D-07
 ErrMax= 2.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-10 BMatP= 2.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.864D-04 0.283D-01-0.986D-01-0.146D+00-0.129D+00 0.509D+00
 Coeff-Com:  0.837D+00
 Coeff:     -0.864D-04 0.283D-01-0.986D-01-0.146D+00-0.129D+00 0.509D+00
 Coeff:      0.837D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.95D-07 MaxDP=2.07D-05 DE=-3.02D-10 OVMax= 1.06D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.37D-08    CP:  1.00D+00  1.05D+00  1.16D+00  8.90D-01  1.60D+00
                    CP:  2.40D+00  1.34D+00
 E= -2902.32541248226     Delta-E=       -0.000000000138 Rises=F Damp=F
 DIIS: error= 2.15D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32541248226     IErMin= 8 ErrMin= 2.15D-07
 ErrMax= 2.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-11 BMatP= 1.57D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03 0.740D-03 0.182D-01 0.146D-01-0.191D+00-0.553D+00
 Coeff-Com:  0.305D+00 0.141D+01
 Coeff:     -0.105D-03 0.740D-03 0.182D-01 0.146D-01-0.191D+00-0.553D+00
 Coeff:      0.305D+00 0.141D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.57D-07 MaxDP=2.61D-05 DE=-1.38D-10 OVMax= 1.75D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.08D-08    CP:  1.00D+00  1.05D+00  1.17D+00  8.99D-01  2.08D+00
                    CP:  3.00D+00  2.42D+00  1.97D+00
 E= -2902.32541248269     Delta-E=       -0.000000000431 Rises=F Damp=F
 DIIS: error= 1.50D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.32541248269     IErMin= 9 ErrMin= 1.50D-07
 ErrMax= 1.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 9.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.385D-04-0.279D-01 0.105D+00 0.153D+00 0.433D-01-0.783D+00
 Coeff-Com: -0.713D+00 0.681D+00 0.154D+01
 Coeff:      0.385D-04-0.279D-01 0.105D+00 0.153D+00 0.433D-01-0.783D+00
 Coeff:     -0.713D+00 0.681D+00 0.154D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.70D-07 MaxDP=3.75D-05 DE=-4.31D-10 OVMax= 2.53D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.68D-07    CP:  1.00D+00  1.06D+00  1.17D+00  9.48D-01  2.64D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2902.32541248284     Delta-E=       -0.000000000154 Rises=F Damp=F
 DIIS: error= 5.26D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32541248284     IErMin=10 ErrMin= 5.26D-08
 ErrMax= 5.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 5.12D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.608D-04-0.126D-01 0.378D-01 0.601D-01 0.999D-01-0.121D+00
 Coeff-Com: -0.407D+00-0.303D+00 0.681D+00 0.964D+00
 Coeff:      0.608D-04-0.126D-01 0.378D-01 0.601D-01 0.999D-01-0.121D+00
 Coeff:     -0.407D+00-0.303D+00 0.681D+00 0.964D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.70D-07 MaxDP=1.75D-05 DE=-1.54D-10 OVMax= 1.16D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.80D-08    CP:  1.00D+00  1.06D+00  1.17D+00  9.55D-01  2.91D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
 E= -2902.32541248295     Delta-E=       -0.000000000105 Rises=F Damp=F
 DIIS: error= 1.24D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2902.32541248295     IErMin=11 ErrMin= 1.24D-08
 ErrMax= 1.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-12 BMatP= 1.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.888D-05 0.112D-02-0.662D-02-0.851D-02 0.191D-01 0.813D-01
 Coeff-Com:  0.248D-01-0.187D+00-0.646D-01 0.221D+00 0.920D+00
 Coeff:      0.888D-05 0.112D-02-0.662D-02-0.851D-02 0.191D-01 0.813D-01
 Coeff:      0.248D-01-0.187D+00-0.646D-01 0.221D+00 0.920D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.77D-08 MaxDP=2.23D-06 DE=-1.05D-10 OVMax= 2.13D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.46D-09    CP:  1.00D+00  1.06D+00  1.17D+00  9.58D-01  2.96D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.17D+00
 E= -2902.32541248288     Delta-E=        0.000000000061 Rises=F Damp=F
 DIIS: error= 7.66D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2902.32541248295     IErMin=12 ErrMin= 7.66D-09
 ErrMax= 7.66D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-13 BMatP= 1.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.307D-05 0.195D-02-0.725D-02-0.106D-01-0.296D-02 0.483D-01
 Coeff-Com:  0.587D-01-0.471D-01-0.107D+00-0.148D-01 0.414D+00 0.667D+00
 Coeff:     -0.307D-05 0.195D-02-0.725D-02-0.106D-01-0.296D-02 0.483D-01
 Coeff:      0.587D-01-0.471D-01-0.107D+00-0.148D-01 0.414D+00 0.667D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.01D-09 MaxDP=4.35D-07 DE= 6.09D-11 OVMax= 3.26D-07

 Error on total polarization charges =  0.01490
 SCF Done:  E(UBHandHLYP) =  -2902.32541248     A.U. after   12 cycles
            NFock= 12  Conv=0.50D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892817132163D+03 PE=-1.119211093343D+04 EE= 3.232346909900D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Thu Feb 24 18:15:45 2022, MaxMem=  1073741824 cpu:      2823.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.72068343D+02


 **** Warning!!: The largest beta MO coefficient is  0.71530358D+02

 Leave Link  801 at Thu Feb 24 18:15:45 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Thu Feb 24 18:15:46 2022, MaxMem=  1073741824 cpu:         2.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Feb 24 18:15:46 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     239
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Feb 24 18:50:05 2022, MaxMem=  1073741824 cpu:      8228.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.56D+02 2.21D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.36D+01 7.04D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.18D-01 9.54D-02.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 3.98D-03 4.88D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.71D-05 6.45D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 4.31D-07 3.75D-05.
    106 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 3.83D-09 3.79D-06.
     41 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 3.13D-11 4.89D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 2.36D-13 2.46D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 6.61D-15 4.43D-09.
      2 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 6.41D-15 5.67D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   803 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.11 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Feb 24 22:10:30 2022, MaxMem=  1073741824 cpu:     36372.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     239
 Leave Link  701 at Thu Feb 24 22:11:51 2022, MaxMem=  1073741824 cpu:       212.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Feb 24 22:11:52 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Feb 24 22:44:26 2022, MaxMem=  1073741824 cpu:      5911.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.59566991D+00 2.24286766D+00 1.18235062D+00
 Polarizability= 2.31333894D+02 1.11648278D+00 1.96542242D+02
                 4.59891082D+00 2.80252303D+00 1.87466689D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000162   -0.000003541    0.000004486
      2        6           0.000004116   -0.000008668    0.000006530
      3        6          -0.000001083    0.000006638   -0.000000827
      4        1           0.000001792   -0.000009695    0.000002093
      5        1           0.000000642   -0.000002342    0.000010927
      6        6          -0.000004813    0.000004478   -0.000002106
      7        1           0.000001931    0.000006474   -0.000007709
      8        1           0.000000627    0.000007191    0.000002586
      9        7           0.000001253   -0.000003478    0.000002359
     10        1          -0.000000099   -0.000008902    0.000013097
     11        1           0.000002854   -0.000015472    0.000002240
     12        1           0.000001340   -0.000000877    0.000008425
     13        6          -0.000000866    0.000008270   -0.000012133
     14        1          -0.000000804   -0.000004092   -0.000009542
     15        8          -0.000003600    0.000007170   -0.000003338
     16        8          -0.000003923    0.000013372   -0.000011841
     17        1          -0.000002359    0.000011815   -0.000021747
     18        6           0.000000188   -0.000001662   -0.000013003
     19        6          -0.000002368    0.000002169   -0.000006870
     20        6           0.000001463    0.000010803    0.000004580
     21        1           0.000000254   -0.000002089   -0.000008317
     22        1          -0.000001323    0.000008034   -0.000010856
     23        6          -0.000004607   -0.000001479    0.000011399
     24        1           0.000000775    0.000003509    0.000008344
     25        1           0.000002315    0.000016381    0.000002269
     26        6          -0.000003533   -0.000003306    0.000017923
     27        7           0.000004355   -0.000006867   -0.000001768
     28        1          -0.000002316    0.000005351   -0.000009863
     29        1          -0.000000867   -0.000004240   -0.000015228
     30        1           0.000003060   -0.000014181    0.000008206
     31        1           0.000003441   -0.000011102   -0.000005558
     32        8          -0.000000604   -0.000000840    0.000000024
     33        8          -0.000003856    0.000003815    0.000018645
     34        1          -0.000001714    0.000005702    0.000021558
     35       29           0.000005886   -0.000001673    0.000002760
     36       17           0.000002605   -0.000016666   -0.000007744
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000021747 RMS     0.000007607
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Feb 24 22:44:26 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000017734 RMS     0.000003070
 Search for a local minimum.
 Step number   2 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30700D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.78D-06 DEPred=-2.25D-08 R= 1.24D+02
 TightC=F SS=  1.41D+00  RLast= 5.00D-03 DXNew= 5.0454D-01 1.4992D-02
 Trust test= 1.24D+02 RLast= 5.00D-03 DXMaxT set to 3.00D-01
 ITU=  1  0
     Eigenvalues ---    0.00043   0.00083   0.00253   0.00381   0.00411
     Eigenvalues ---    0.00453   0.00581   0.01027   0.01165   0.01335
     Eigenvalues ---    0.01357   0.01597   0.01836   0.01876   0.01965
     Eigenvalues ---    0.02488   0.02818   0.03243   0.03513   0.03610
     Eigenvalues ---    0.03734   0.04128   0.04170   0.04196   0.04275
     Eigenvalues ---    0.04338   0.04412   0.04445   0.04599   0.04665
     Eigenvalues ---    0.04811   0.04904   0.04997   0.05246   0.05317
     Eigenvalues ---    0.05453   0.05661   0.05907   0.06209   0.06341
     Eigenvalues ---    0.06436   0.06552   0.06577   0.06735   0.06764
     Eigenvalues ---    0.06962   0.07197   0.07301   0.08267   0.08855
     Eigenvalues ---    0.09501   0.09573   0.09741   0.10273   0.10429
     Eigenvalues ---    0.11137   0.12159   0.16318   0.16913   0.17107
     Eigenvalues ---    0.17333   0.18428   0.21170   0.21928   0.23595
     Eigenvalues ---    0.23732   0.24414   0.24801   0.24862   0.25516
     Eigenvalues ---    0.25554   0.25897   0.28486   0.29728   0.30122
     Eigenvalues ---    0.30801   0.32006   0.32085   0.34238   0.35381
     Eigenvalues ---    0.35563   0.35624   0.35706   0.35965   0.36000
     Eigenvalues ---    0.36441   0.36516   0.36541   0.36693   0.36709
     Eigenvalues ---    0.36780   0.37289   0.37334   0.40209   0.45647
     Eigenvalues ---    0.47521   0.50907   0.52300   0.55490   0.55998
     Eigenvalues ---    0.81562   0.91216
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     2    1
 RFO step:  Lambda=-6.80494186D-09.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  2.78D-06 SmlDif=  1.00D-05
 RMS Error=  0.1708955444D-04 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.42057    0.57943
 Iteration  1 RMS(Cart)=  0.00047078 RMS(Int)=  0.00000006
 Iteration  2 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000002
 ITry= 1 IFail=0 DXMaxC= 2.24D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91455   0.00000  -0.00002   0.00001   0.00000   2.91455
    R2        2.92224   0.00000   0.00002  -0.00001   0.00001   2.92225
    R3        2.04846   0.00000   0.00000   0.00000   0.00000   2.04846
    R4        2.04867   0.00000   0.00000   0.00000   0.00000   2.04867
    R5        2.79733   0.00000  -0.00001   0.00001   0.00000   2.79733
    R6        2.04531   0.00000   0.00000   0.00000   0.00000   2.04531
    R7        2.04758   0.00000   0.00000   0.00000   0.00000   2.04758
    R8        2.88998   0.00001   0.00002  -0.00001   0.00000   2.88998
    R9        2.04923   0.00000   0.00000   0.00000   0.00000   2.04923
   R10        2.05299   0.00000   0.00000   0.00000   0.00000   2.05299
   R11        2.78089   0.00000   0.00000   0.00000   0.00000   2.78089
   R12        2.84675   0.00001  -0.00001   0.00001   0.00000   2.84675
   R13        2.05966   0.00000   0.00000   0.00000   0.00000   2.05966
   R14        1.91738   0.00000   0.00001  -0.00001   0.00000   1.91738
   R15        3.80565   0.00000  -0.00003   0.00002  -0.00001   3.80563
   R16        2.28605   0.00000   0.00001   0.00000   0.00001   2.28606
   R17        2.48498   0.00000  -0.00001   0.00000  -0.00001   2.48497
   R18        1.81312   0.00000   0.00000   0.00000   0.00000   1.81312
   R19        2.86887   0.00000   0.00000   0.00000   0.00001   2.86888
   R20        2.82277   0.00000   0.00002  -0.00002   0.00000   2.82277
   R21        2.04894   0.00000  -0.00001   0.00000  -0.00001   2.04893
   R22        2.04471   0.00000   0.00000   0.00000   0.00000   2.04471
   R23        2.88305   0.00000  -0.00001   0.00001   0.00000   2.88305
   R24        2.05406   0.00000   0.00000   0.00000   0.00000   2.05406
   R25        2.04907   0.00000   0.00000   0.00000   0.00000   2.04907
   R26        2.92186  -0.00001  -0.00002   0.00002   0.00000   2.92185
   R27        2.04758   0.00000   0.00000   0.00000   0.00000   2.04757
   R28        2.05344   0.00000   0.00000   0.00000   0.00000   2.05345
   R29        2.84450  -0.00001   0.00000  -0.00001  -0.00001   2.84449
   R30        2.80069   0.00000   0.00001  -0.00001   0.00000   2.80069
   R31        2.05289   0.00000  -0.00001  -0.00001  -0.00001   2.05288
   R32        2.30569   0.00000   0.00000   0.00000   0.00000   2.30569
   R33        2.46200   0.00000   0.00001   0.00000   0.00001   2.46201
   R34        1.90756   0.00000   0.00000   0.00000   0.00000   1.90755
   R35        3.82944   0.00000  -0.00004   0.00003  -0.00001   3.82943
   R36        3.86139   0.00001   0.00005   0.00003   0.00008   3.86147
   R37        1.81537   0.00000   0.00000   0.00000   0.00000   1.81537
   R38        4.29978   0.00000   0.00004   0.00000   0.00004   4.29982
    A1        1.84140   0.00000   0.00000   0.00000   0.00000   1.84140
    A2        1.92921   0.00000   0.00002  -0.00002   0.00000   1.92921
    A3        1.94003   0.00000  -0.00004   0.00003  -0.00001   1.94002
    A4        1.94661   0.00000   0.00004  -0.00003   0.00000   1.94662
    A5        1.92822   0.00000  -0.00002   0.00002  -0.00001   1.92822
    A6        1.87929   0.00000   0.00000   0.00000   0.00000   1.87929
    A7        1.83693   0.00000  -0.00002   0.00001  -0.00001   1.83692
    A8        1.98788   0.00000   0.00000   0.00000   0.00000   1.98788
    A9        1.94804   0.00000   0.00001   0.00000   0.00000   1.94804
   A10        1.91111   0.00000   0.00002  -0.00002   0.00000   1.91111
   A11        1.87775   0.00000  -0.00001   0.00001   0.00000   1.87775
   A12        1.89825   0.00000   0.00000   0.00000   0.00000   1.89826
   A13        1.79128   0.00000   0.00002  -0.00002   0.00000   1.79129
   A14        1.95929   0.00000   0.00001  -0.00001   0.00000   1.95928
   A15        1.93297   0.00000   0.00000   0.00001   0.00000   1.93298
   A16        1.95898   0.00000  -0.00005   0.00005   0.00000   1.95898
   A17        1.93106   0.00000   0.00002  -0.00002   0.00001   1.93107
   A18        1.88982   0.00000   0.00000  -0.00001  -0.00001   1.88981
   A19        1.82991   0.00000   0.00004  -0.00003   0.00001   1.82992
   A20        2.11080   0.00001  -0.00003   0.00006   0.00002   2.11082
   A21        1.90961   0.00000   0.00000   0.00000   0.00000   1.90962
   A22        1.89985   0.00000  -0.00003   0.00000  -0.00002   1.89983
   A23        1.86262   0.00000   0.00000   0.00000   0.00000   1.86262
   A24        1.83874   0.00000   0.00002  -0.00003  -0.00001   1.83873
   A25        1.79760   0.00000  -0.00001   0.00002   0.00000   1.79760
   A26        1.86843   0.00000   0.00000  -0.00001  -0.00001   1.86842
   A27        2.18615   0.00000   0.00006  -0.00002   0.00004   2.18619
   A28        1.87821   0.00000   0.00000  -0.00001   0.00000   1.87821
   A29        1.93306   0.00000  -0.00005   0.00002  -0.00003   1.93302
   A30        1.78412   0.00000   0.00000   0.00000   0.00000   1.78412
   A31        2.10511  -0.00001  -0.00001  -0.00001  -0.00002   2.10509
   A32        2.07909   0.00002   0.00000   0.00003   0.00003   2.07912
   A33        2.09796  -0.00001   0.00001  -0.00002  -0.00001   2.09795
   A34        1.97656   0.00001  -0.00002   0.00004   0.00002   1.97658
   A35        1.82284   0.00000   0.00001  -0.00001   0.00000   1.82284
   A36        1.93705   0.00000   0.00000   0.00000   0.00000   1.93705
   A37        2.00344   0.00000  -0.00001   0.00000  -0.00001   2.00343
   A38        1.89551   0.00000   0.00000   0.00000   0.00000   1.89551
   A39        1.90384   0.00000   0.00000   0.00000   0.00000   1.90384
   A40        1.89748   0.00000   0.00000   0.00000   0.00001   1.89748
   A41        1.79040   0.00000  -0.00001   0.00001   0.00001   1.79041
   A42        1.92921   0.00000   0.00001   0.00000   0.00000   1.92921
   A43        1.96131   0.00000   0.00000   0.00000   0.00000   1.96131
   A44        1.93028   0.00000   0.00000  -0.00001  -0.00001   1.93027
   A45        1.96011   0.00000   0.00000   0.00000   0.00000   1.96012
   A46        1.89179   0.00000   0.00000   0.00000   0.00000   1.89179
   A47        1.79605   0.00000  -0.00002   0.00003   0.00001   1.79606
   A48        1.97684   0.00000   0.00001  -0.00002   0.00000   1.97684
   A49        1.92126   0.00000   0.00000   0.00001   0.00002   1.92127
   A50        1.94794   0.00000   0.00001  -0.00002  -0.00001   1.94793
   A51        1.93089   0.00000  -0.00001  -0.00001  -0.00002   1.93087
   A52        1.89020   0.00000   0.00001   0.00000   0.00000   1.89020
   A53        1.98080  -0.00001  -0.00004  -0.00008  -0.00012   1.98069
   A54        1.86292   0.00001  -0.00002   0.00003   0.00001   1.86293
   A55        1.93073   0.00000  -0.00001   0.00003   0.00002   1.93075
   A56        1.90348   0.00000   0.00002  -0.00002   0.00000   1.90349
   A57        1.87392   0.00000   0.00005   0.00003   0.00008   1.87400
   A58        1.91150   0.00000   0.00000   0.00000   0.00000   1.91150
   A59        2.12482   0.00000   0.00001   0.00000   0.00001   2.12483
   A60        2.08460   0.00000  -0.00002   0.00000  -0.00001   2.08459
   A61        2.07376   0.00000   0.00001   0.00000   0.00001   2.07377
   A62        1.87446   0.00000   0.00002  -0.00003  -0.00001   1.87445
   A63        1.88837   0.00000   0.00001  -0.00001   0.00000   1.88837
   A64        1.99698   0.00000   0.00004   0.00002   0.00006   1.99704
   A65        1.89497   0.00000   0.00001  -0.00001  -0.00001   1.89496
   A66        1.96100   0.00000   0.00000  -0.00001  -0.00002   1.96098
   A67        1.84485   0.00000  -0.00006   0.00003  -0.00003   1.84482
   A68        2.00509   0.00000  -0.00003  -0.00002  -0.00005   2.00504
   A69        1.98754   0.00000   0.00000   0.00001   0.00001   1.98755
   A70        1.54991   0.00000   0.00008  -0.00005   0.00003   1.54994
   A71        1.68591   0.00000   0.00001   0.00000   0.00002   1.68592
   A72        1.42219   0.00000   0.00002  -0.00003  -0.00001   1.42218
   A73        1.65162   0.00000  -0.00002   0.00003   0.00001   1.65162
   A74        2.83279   0.00000  -0.00060   0.00033  -0.00027   2.83252
   A75        2.97210   0.00000   0.00010  -0.00009   0.00001   2.97212
   A76        3.02581  -0.00001  -0.00015   0.00008  -0.00006   3.02574
    D1       -0.27053   0.00000  -0.00034   0.00026  -0.00008  -0.27061
    D2       -2.36398   0.00000  -0.00035   0.00028  -0.00007  -2.36406
    D3        1.76130   0.00000  -0.00036   0.00028  -0.00008   1.76122
    D4       -2.37727   0.00000  -0.00039   0.00031  -0.00009  -2.37736
    D5        1.81246   0.00000  -0.00040   0.00032  -0.00008   1.81238
    D6       -0.34544   0.00000  -0.00042   0.00033  -0.00009  -0.34553
    D7        1.82002   0.00000  -0.00038   0.00030  -0.00008   1.81993
    D8       -0.27343   0.00000  -0.00039   0.00031  -0.00008  -0.27351
    D9       -2.43134   0.00000  -0.00041   0.00032  -0.00009  -2.43143
   D10       -0.18781   0.00000   0.00035  -0.00027   0.00008  -0.18773
   D11       -2.29480   0.00000   0.00040  -0.00031   0.00008  -2.29471
   D12        1.87369   0.00000   0.00039  -0.00030   0.00009   1.87379
   D13        1.90751   0.00000   0.00040  -0.00031   0.00009   1.90760
   D14       -0.19948   0.00000   0.00045  -0.00035   0.00009  -0.19938
   D15       -2.31417   0.00000   0.00044  -0.00034   0.00010  -2.31407
   D16       -2.28614   0.00000   0.00041  -0.00032   0.00009  -2.28605
   D17        1.89006   0.00000   0.00045  -0.00036   0.00009   1.89016
   D18       -0.22463   0.00000   0.00045  -0.00034   0.00010  -0.22453
   D19        0.64110   0.00000   0.00018  -0.00014   0.00004   0.64114
   D20       -1.33644   0.00000   0.00019  -0.00014   0.00005  -1.33639
   D21        2.86611   0.00000   0.00014  -0.00011   0.00003   2.86614
   D22        2.78464   0.00000   0.00018  -0.00014   0.00004   2.78468
   D23        0.80710   0.00000   0.00019  -0.00014   0.00005   0.80715
   D24       -1.27353   0.00000   0.00014  -0.00011   0.00003  -1.27350
   D25       -1.43826   0.00000   0.00019  -0.00015   0.00004  -1.43822
   D26        2.86738   0.00000   0.00020  -0.00015   0.00005   2.86743
   D27        0.78675   0.00000   0.00015  -0.00012   0.00003   0.78678
   D28        0.58981   0.00000  -0.00025   0.00019  -0.00006   0.58975
   D29        2.74138   0.00000  -0.00028   0.00021  -0.00007   2.74131
   D30       -1.40233   0.00000  -0.00027   0.00021  -0.00006  -1.40239
   D31        2.69701   0.00000  -0.00026   0.00019  -0.00006   2.69695
   D32       -1.43461   0.00000  -0.00028   0.00021  -0.00007  -1.43468
   D33        0.70486   0.00000  -0.00028   0.00021  -0.00006   0.70480
   D34       -1.47304   0.00000  -0.00027   0.00020  -0.00007  -1.47311
   D35        0.67852   0.00000  -0.00030   0.00022  -0.00008   0.67844
   D36        2.81800   0.00000  -0.00029   0.00022  -0.00007   2.81793
   D37       -0.77577   0.00000   0.00004  -0.00003   0.00001  -0.77576
   D38        1.19461   0.00000   0.00004  -0.00004   0.00000   1.19461
   D39        3.13138   0.00000   0.00001  -0.00003  -0.00002   3.13136
   D40       -3.05753  -0.00001   0.00008  -0.00008  -0.00001  -3.05754
   D41       -1.08715   0.00000   0.00007  -0.00009  -0.00002  -1.08717
   D42        0.84962  -0.00001   0.00004  -0.00008  -0.00004   0.84959
   D43        1.24913   0.00000   0.00006  -0.00005   0.00001   1.24915
   D44       -3.06367   0.00000   0.00006  -0.00005   0.00000  -3.06367
   D45       -1.12690   0.00000   0.00003  -0.00005  -0.00002  -1.12692
   D46       -2.52862   0.00000   0.00003  -0.00003   0.00000  -2.52862
   D47        0.66149   0.00000  -0.00001   0.00001   0.00000   0.66149
   D48       -0.41055   0.00000   0.00003  -0.00003   0.00000  -0.41055
   D49        2.77956   0.00000   0.00000   0.00001   0.00001   2.77957
   D50        1.58162   0.00000   0.00003  -0.00005  -0.00002   1.58160
   D51       -1.51146   0.00000  -0.00001   0.00000  -0.00001  -1.51147
   D52        1.80667   0.00000  -0.00049   0.00018  -0.00031   1.80635
   D53       -1.04006   0.00000   0.00012  -0.00015  -0.00004  -1.04009
   D54       -2.30844   0.00000  -0.00051   0.00020  -0.00031  -2.30875
   D55        1.12802   0.00000   0.00009  -0.00013  -0.00003   1.12799
   D56       -0.31168   0.00000  -0.00053   0.00020  -0.00033  -0.31200
   D57        3.12478   0.00000   0.00008  -0.00013  -0.00005   3.12473
   D58       -0.05462   0.00000   0.00004  -0.00007  -0.00004  -0.05466
   D59        3.13528   0.00000   0.00000  -0.00003  -0.00003   3.13525
   D60        0.68194   0.00000  -0.00005   0.00004  -0.00001   0.68194
   D61       -1.37646   0.00000  -0.00004   0.00004   0.00000  -1.37646
   D62        2.79077   0.00000  -0.00005   0.00005   0.00000   2.79077
   D63       -1.35744   0.00000  -0.00006   0.00005  -0.00001  -1.35745
   D64        2.86734   0.00000  -0.00005   0.00005  -0.00001   2.86734
   D65        0.75139   0.00000  -0.00006   0.00005  -0.00001   0.75138
   D66        2.76573   0.00000  -0.00005   0.00004  -0.00001   2.76572
   D67        0.70732   0.00000  -0.00005   0.00004  -0.00001   0.70731
   D68       -1.40863   0.00000  -0.00005   0.00005  -0.00001  -1.40864
   D69       -0.44629   0.00000   0.00022  -0.00026  -0.00004  -0.44634
   D70        1.59617   0.00000   0.00023  -0.00029  -0.00006   1.59611
   D71       -2.63586   0.00000   0.00018  -0.00024  -0.00006  -2.63592
   D72        1.62161   0.00000   0.00022  -0.00026  -0.00004   1.62157
   D73       -2.61912   0.00000   0.00024  -0.00029  -0.00005  -2.61917
   D74       -0.56796   0.00000   0.00019  -0.00024  -0.00005  -0.56801
   D75       -2.59612   0.00000   0.00022  -0.00025  -0.00003  -2.59615
   D76       -0.55366   0.00000   0.00024  -0.00029  -0.00004  -0.55370
   D77        1.49750   0.00000   0.00019  -0.00024  -0.00005   1.49745
   D78       -0.64734   0.00000  -0.00013   0.00019   0.00005  -0.64729
   D79       -2.75305   0.00000  -0.00014   0.00019   0.00006  -2.75300
   D80        1.41122   0.00000  -0.00016   0.00020   0.00004   1.41127
   D81        1.41031   0.00000  -0.00013   0.00019   0.00006   1.41036
   D82       -0.69541   0.00000  -0.00013   0.00019   0.00006  -0.69535
   D83       -2.81431   0.00000  -0.00015   0.00020   0.00005  -2.81427
   D84       -2.75699   0.00000  -0.00013   0.00018   0.00005  -2.75694
   D85        1.42048   0.00000  -0.00013   0.00018   0.00006   1.42054
   D86       -0.69843   0.00000  -0.00015   0.00019   0.00004  -0.69838
   D87        2.48237   0.00000   0.00025  -0.00038  -0.00013   2.48223
   D88        0.38501   0.00000   0.00026  -0.00034  -0.00008   0.38494
   D89       -1.69329   0.00000   0.00028  -0.00038  -0.00010  -1.69338
   D90       -1.67541   0.00000   0.00026  -0.00039  -0.00013  -1.67554
   D91        2.51043   0.00000   0.00027  -0.00035  -0.00008   2.51035
   D92        0.43213   0.00000   0.00028  -0.00038  -0.00010   0.43203
   D93        0.43060   0.00000   0.00026  -0.00041  -0.00015   0.43045
   D94       -1.66675   0.00000   0.00027  -0.00037  -0.00010  -1.66685
   D95        2.53813   0.00000   0.00029  -0.00041  -0.00012   2.53801
   D96       -2.09514   0.00000   0.00025  -0.00002   0.00022  -2.09491
   D97        1.04500   0.00000   0.00020  -0.00008   0.00012   1.04512
   D98       -0.02094   0.00000   0.00021  -0.00004   0.00017  -0.02077
   D99        3.11920   0.00000   0.00016  -0.00010   0.00007   3.11927
   D100       2.04880   0.00000   0.00025  -0.00003   0.00022   2.04901
   D101      -1.09425   0.00000   0.00020  -0.00009   0.00011  -1.09413
   D102       0.03467   0.00000  -0.00030   0.00037   0.00008   0.03474
   D103      -2.00347   0.00000  -0.00032   0.00040   0.00008  -2.00339
   D104       2.24560   0.00000  -0.00024   0.00038   0.00014   2.24574
   D105      -2.11169   0.00000  -0.00025   0.00045   0.00021  -2.11149
   D106       2.13336   0.00000  -0.00027   0.00048   0.00021   2.13357
   D107       0.09925   0.00000  -0.00019   0.00046   0.00027   0.09951
   D108       2.12542   0.00000  -0.00032   0.00043   0.00011   2.12553
   D109       0.08728   0.00000  -0.00034   0.00045   0.00012   0.08740
   D110      -1.94683   0.00000  -0.00026   0.00043   0.00017  -1.94666
   D111      -0.06928  -0.00001  -0.00012  -0.00040  -0.00052  -0.06980
   D112       3.07375   0.00000  -0.00007  -0.00034  -0.00042   3.07334
   D113       0.01700   0.00000   0.00013   0.00002   0.00014   0.01714
   D114      -3.12600   0.00000   0.00008  -0.00004   0.00004  -3.12596
   D115       2.03777  -0.00001   0.00016  -0.00054  -0.00038   2.03740
   D116      -1.40715  -0.00001  -0.00046  -0.00020  -0.00066  -1.40781
   D117      -0.10561   0.00000   0.00011  -0.00051  -0.00040  -0.10601
   D118       2.73264   0.00000  -0.00051  -0.00018  -0.00068   2.73196
   D119      -2.16954   0.00000   0.00015  -0.00051  -0.00036  -2.16990
   D120       0.66871   0.00000  -0.00047  -0.00017  -0.00064   0.66807
   D121       3.12445   0.00000  -0.00015   0.00060   0.00045   3.12490
   D122       0.09864   0.00001   0.00000   0.00051   0.00051   0.09915
   D123      -1.27009   0.00000  -0.00045   0.00077   0.00031  -1.26977
         Item               Value     Threshold  Converged?
 Maximum Force            0.000018     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.002244     0.001800     NO 
 RMS     Displacement     0.000471     0.001200     YES
 Predicted change in Energy=-2.336122D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Feb 24 22:44:35 2022, MaxMem=  1073741824 cpu:        26.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.047665    1.383709    0.414348
      2          6           0        2.670226    1.394911    1.108078
      3          6           0        3.916449    0.373262   -0.748878
      4          1           0        4.822606    1.088364    1.112407
      5          1           0        4.303034    2.366915    0.035692
      6          6           0        2.578131   -0.305187   -0.453219
      7          1           0        4.738390   -0.333663   -0.773583
      8          1           0        3.881614    0.888824   -1.704512
      9          7           0        1.746118    0.748600    0.149149
     10          1           0        2.307660    2.386342    1.346939
     11          1           0        2.673874    0.797930    2.012315
     12          1           0        1.543138    1.430558   -0.574185
     13          6           0        1.792872   -0.979172   -1.547962
     14          1           0        2.720073   -1.068352    0.311872
     15          8           0        0.583444   -0.952376   -1.544637
     16          8           0        2.437242   -1.645921   -2.480391
     17          1           0        3.391224   -1.595792   -2.391099
     18          6           0       -2.379436   -1.719393   -0.094460
     19          6           0       -3.829926   -1.521919   -0.496762
     20          6           0       -3.882859   -0.034008   -0.829783
     21          1           0       -4.490945   -1.751331    0.335049
     22          1           0       -4.112654   -2.142638   -1.339687
     23          6           0       -2.941422    0.589949    0.226172
     24          1           0       -4.881292    0.382654   -0.770100
     25          1           0       -3.500843    0.137721   -1.832456
     26          6           0       -2.112931    1.728118   -0.306675
     27          7           0       -2.038845   -0.492002    0.685787
     28          1           0       -1.737144   -1.764032   -0.966851
     29          1           0       -2.193389   -2.591290    0.518679
     30          1           0       -3.510929    0.970322    1.069443
     31          1           0       -2.227263   -0.675616    1.660334
     32          8           0       -0.893357    1.692093   -0.300771
     33          8           0       -2.707758    2.781719   -0.789892
     34          1           0       -3.666592    2.740786   -0.747288
     35         29           0       -0.086325    0.042889    0.596069
     36         17           0        0.587820   -1.458393    2.167363
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542311   0.000000
     3  C    1.546388   2.458683   0.000000
     4  H    1.083997   2.174104   2.190176   0.000000
     5  H    1.084108   2.181941   2.177075   1.750418   0.000000
     6  C    2.400952   2.310079   1.529314   3.070966   3.217834
     7  H    2.199465   3.287235   1.084408   2.363516   2.852645
     8  H    2.182212   3.103908   1.086395   2.976628   2.321780
     9  N    2.402251   1.480283   2.378585   3.241617   3.028141
    10  H    2.214185   1.082333   3.321617   2.839842   2.387732
    11  H    2.187222   1.083534   3.057536   2.347602   3.003817
    12  H    2.692962   2.025242   2.604034   3.703592   2.977540
    13  C    3.810244   3.668865   2.641437   4.531176   4.472715
    14  H    2.790269   2.589226   2.152848   3.116556   3.792506
    15  O    4.614730   4.111120   3.674161   5.403238   5.229769
    16  O    4.489056   4.709357   3.043565   5.106316   5.090649
    17  H    4.144740   4.659225   2.617236   4.639838   4.735374
    18  C    7.155120   6.053434   6.666755   7.823645   7.833917
    19  C    8.445663   7.303107   7.978821   9.179831   9.030591
    20  C    8.151748   6.981407   7.810353   8.989824   8.574517
    21  H    9.096297   7.859948   8.739168   9.767824   9.715125
    22  H    9.061046   8.032015   8.434767   9.812798   9.646323
    23  C    7.036533   5.737274   6.930229   7.830323   7.461638
    24  H    9.062632   7.847142   8.797771   9.909969   9.430718
    25  H    7.973744   6.950494   7.499723   8.880076   8.328253
    26  C    6.212200   4.999114   6.195530   7.108076   6.456771
    27  N    6.374760   5.090591   6.186474   7.054010   6.986806
    28  H    6.729041   5.805959   6.048028   7.449147   7.386039
    29  H    7.400152   6.316007   6.908356   7.944592   8.186611
    30  H    7.598183   6.195841   7.669988   8.334481   8.004820
    31  H    6.720716   5.345790   6.682038   7.287832   7.385204
    32  O    5.002019   3.843474   5.007429   5.918935   5.250817
    33  O    7.002883   5.869262   7.048579   7.949376   7.071412
    34  H    7.918385   6.738622   7.944034   8.846211   8.016719
    35  Cu   4.349792   3.112666   4.235590   5.045515   4.998159
    36  Cl   4.808444   3.687797   4.789488   5.052951   5.742807
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.184070   0.000000
     8  H    2.165748   1.759309   0.000000
     9  N    1.471584   3.313068   2.831266   0.000000
    10  H    3.249316   4.219418   3.745831   2.105287   0.000000
    11  H    2.702757   3.647459   3.909182   2.081959   1.760651
    12  H    2.024514   3.655389   2.653222   1.014633   2.277879
    13  C    1.506436   3.113266   2.806557   2.422306   4.469021
    14  H    1.089923   2.406571   3.040644   2.067941   3.629925
    15  O    2.364069   4.270937   3.780674   2.667215   4.741431
    16  O    2.434511   3.151269   3.018796   3.622963   5.560971
    17  H    2.466203   2.454422   2.623967   3.828238   5.568162
    18  C    5.167800   7.283193   6.971069   4.813577   6.395589
    19  C    6.522693   8.654745   8.169344   6.055140   7.506244
    20  C    6.477634   8.626639   7.867898   5.766816   6.994194
    21  H    7.258412   9.403163   9.012768   6.721992   8.022798
    22  H    6.994902   9.051732   8.557522   6.700828   8.303617
    23  C    5.632789   7.799493   7.097232   4.690857   5.660036
    24  H    7.497769   9.646316   8.827109   6.700858   7.757426
    25  H    6.249192   8.320360   7.421672   5.641856   6.993109
    26  C    5.114867   7.170044   6.212321   4.007429   4.765430
    27  N    4.759065   6.934388   6.532384   4.019082   5.254911
    28  H    4.584064   6.634444   6.257174   4.437554   6.240166
    29  H    5.379429   7.403809   7.345709   5.177947   6.761825
    30  H    6.404848   8.552683   7.896275   5.341596   5.994839
    31  H    5.262712   7.386556   7.147590   4.483283   5.480815
    32  O    4.007942   6.003650   5.041436   2.838914   3.666530
    33  O    6.130495   8.071617   6.916604   4.985217   5.465967
    34  H    6.954207   8.949673   7.830802   5.836937   6.340592
    35  Cu   2.884699   5.029474   4.663992   2.013855   3.433182
    36  Cl   3.486929   5.209742   5.599101   3.207127   4.291030
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.892882   0.000000
    13  C    4.075516   2.611017   0.000000
    14  H    2.525203   2.900831   2.080057   0.000000
    15  O    4.481671   2.746118   1.209728   2.832888   0.000000
    16  O    5.119845   3.727971   1.314987   2.865364   2.189339
    17  H    5.063058   3.984394   1.909406   2.834553   3.002350
    18  C    6.025890   5.053604   4.479815   5.156932   3.386737
    19  C    7.346875   6.131307   5.745907   6.615292   4.571680
    20  C    7.194470   5.625987   5.798538   6.780262   4.615440
    21  H    7.787592   6.881954   6.605173   7.243326   5.470008
    22  H    8.120334   6.733625   6.022646   7.111110   4.848925
    23  C    5.896195   4.632330   5.293697   5.899986   4.235471
    24  H    8.061937   6.512280   6.855954   7.813887   5.678517
    25  H    7.303785   5.356905   5.417731   6.689735   4.237046
    26  C    5.399673   3.677899   4.911772   5.617897   3.998504
    27  N    5.062936   4.256098   4.461952   4.808252   3.473203
    28  H    5.907297   4.595633   3.662609   4.688910   2.525421
    29  H    6.116209   5.597432   4.770765   5.148224   3.828070
    30  H    6.258635   5.334503   6.227490   6.599658   5.224373
    31  H    5.129948   4.862609   5.152358   5.142832   4.271828
    32  O    4.344540   2.465697   3.988354   4.588274   3.274349
    33  O    6.383553   4.465679   5.913936   6.745241   5.034394
    34  H    7.182730   5.374751   6.654691   7.511380   5.686653
    35  Cu   3.192889   2.439317   3.028673   3.031747   2.453928
    36  Cl   3.076793   4.095700   3.935155   2.853328   3.746334
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.959462   0.000000
    18  C    5.375728   6.212112   0.000000
    19  C    6.574766   7.465853   1.518145   0.000000
    20  C    6.728035   7.601918   2.375185   1.525642   0.000000
    21  H    7.479144   8.341742   2.154988   1.086962   2.162360
    22  H    6.667014   7.596887   2.175723   1.084320   2.181543
    23  C    6.422977   7.192356   2.398269   2.402511   1.546179
    24  H    7.784674   8.658892   3.336821   2.192597   1.083530
    25  H    6.233944   7.128656   2.779758   2.155638   1.086637
    26  C    6.067392   6.759358   3.464302   3.680617   2.551740
    27  N    5.602818   6.338077   1.493746   2.380572   2.430453
    28  H    4.441875   5.325124   1.084249   2.158550   2.759686
    29  H    5.597400   6.375400   1.082016   2.202936   3.348485
    30  H    7.404511   8.136338   3.141578   2.960746   2.180383
    31  H    6.312266   6.987720   2.047420   2.817414   3.058324
    32  O    5.194802   5.791139   3.726826   4.357949   3.492335
    33  O    6.995199   7.676200   4.566336   4.457183   3.051356
    34  H    7.713860   8.445164   4.687872   4.273182   2.784431
    35  Cu   4.322624   4.868449   2.973353   4.202077   4.056186
    36  Cl   5.005712   5.353273   3.740130   5.159271   5.567651
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.760956   0.000000
    23  C    2.809709   3.360168   0.000000
    24  H    2.434670   2.700432   2.190576   0.000000
    25  H    3.040871   2.411881   2.180691   1.759043   0.000000
    26  C    4.263019   4.477584   1.505242   3.112693   2.604549
    27  N    2.778799   3.335840   1.482063   3.311214   2.979185
    28  H    3.046068   2.434214   2.900831   3.812170   2.734333
    29  H    2.453165   2.708947   3.281066   4.210715   3.832072
    30  H    2.984486   3.982022   1.086336   2.367945   3.018997
    31  H    2.835101   3.834968   2.041690   3.751109   3.805668
    32  O    5.020366   5.113549   2.384735   4.223568   3.400165
    33  O    4.999379   5.150272   2.427106   3.237306   2.950704
    34  H    4.693626   4.939406   2.469736   2.652696   2.825068
    35  Cu   4.763196   4.973430   2.930474   4.997356   4.191141
    36  Cl   5.407129   5.904409   4.518792   6.475286   5.938292
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.432982   0.000000
    28  H    3.573816   2.107201   0.000000
    29  H    4.398292   2.111592   1.760487   0.000000
    30  H    2.102940   2.110122   3.843110   3.837230   0.000000
    31  H    3.108076   1.009434   2.885648   2.230321   2.169346
    32  O    1.220120   2.656259   3.619453   4.550709   3.041402
    33  O    1.302841   3.652714   4.651587   5.553932   2.717236
    34  H    1.906174   3.892837   4.905544   5.674860   2.541512
    35  Cu   2.786050   2.026448   2.903943   3.374109   3.579403
    36  Cl   4.854768   3.166757   3.914354   3.425893   4.889154
                   31         32         33         34         35
    31  H    0.000000
    32  O    3.351311   0.000000
    33  O    4.264698   2.172229   0.000000
    34  H    4.420420   2.998328   0.960653   0.000000
    35  Cu   2.496503   2.043403   4.036581   4.679911   0.000000
    36  Cl   2.965554   4.267451   6.130640   6.650438   2.275365
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.32D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.047662    1.383331   -0.415554
      2          6           0       -2.670246    1.393970   -1.109338
      3          6           0       -3.916376    0.373907    0.748551
      4          1           0       -4.822616    1.087352   -1.113329
      5          1           0       -4.303050    2.366861   -0.037750
      6          6           0       -2.578047   -0.304759    0.453442
      7          1           0       -4.738294   -0.333022    0.773901
      8          1           0       -3.881527    0.890305    1.703733
      9          7           0       -1.746087    0.748527   -0.149874
     10          1           0       -2.307719    2.385204   -1.349078
     11          1           0       -2.673905    0.796199   -2.013053
     12          1           0       -1.543105    1.431124    0.572856
     13          6           0       -1.792730   -0.977761    1.548749
     14          1           0       -2.719989   -1.068596   -0.310976
     15          8           0       -0.583304   -0.950929    1.545361
     16          8           0       -2.437050   -1.643714    2.481782
     17          1           0       -3.391036   -1.593694    2.392477
     18          6           0        2.379553   -1.719121    0.095759
     19          6           0        3.830050   -1.521250    0.497841
     20          6           0        3.882947   -0.033047    0.829559
     21          1           0        4.491049   -1.751368   -0.333791
     22          1           0        4.112825   -2.141223    1.341299
     23          6           0        2.941456    0.589957   -0.226912
     24          1           0        4.881365    0.383595    0.769478
     25          1           0        3.500959    0.139547    1.832094
     26          6           0        2.112946    1.728565    0.304967
     27          7           0        2.038898   -0.492424   -0.685551
     28          1           0        1.737291   -1.763018    0.968209
     29          1           0        2.193514   -2.591561   -0.516612
     30          1           0        3.510924    0.969610   -1.070533
     31          1           0        2.227290   -0.676885   -1.659943
     32          8           0        0.893373    1.692497    0.299134
     33          8           0        2.707756    2.782607    0.787243
     34          1           0        3.666590    2.741667    0.744644
     35         29           0        0.086364    0.042484   -0.596237
     36         17           0       -0.587785   -1.460194   -2.166196
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5261224      0.2324168      0.2233896
 Leave Link  202 at Thu Feb 24 22:44:36 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   487 symmetry adapted cartesian basis functions of A   symmetry.
 There are   484 symmetry adapted basis functions of A   symmetry.
   484 basis functions,   829 primitive gaussians,   487 cartesian basis functions
    85 alpha electrons       84 beta electrons
       nuclear repulsion energy      2164.6155195164 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   36 NActive=   36 NUniq=   36 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   36.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      36
 GePol: Total number of spheres                      =      36
 GePol: Number of exposed spheres                    =      36 (100.00%)
 GePol: Number of points                             =    2543
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.65D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     188
 GePol: Fraction of low-weight points (<1% of avg)   =       7.39%
 GePol: Cavity surface area                          =    336.996 Ang**2
 GePol: Cavity volume                                =    369.106 Ang**3
 Leave Link  301 at Thu Feb 24 22:44:36 2022, MaxMem=  1073741824 cpu:         0.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   484 RedAO= T EigKep=  2.93D-06  NBF=   484
 NBsUse=   482 1.00D-06 EigRej=  6.83D-07 NBFU=   482
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   484   484   484   484   484 MxSgAt=    36 MxSgA2=    36.
 Leave Link  302 at Thu Feb 24 22:44:40 2022, MaxMem=  1073741824 cpu:        11.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Feb 24 22:44:41 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-14228.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000498    0.000008    0.000027 Ang=  -0.06 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Leave Link  401 at Thu Feb 24 22:45:02 2022, MaxMem=  1073741824 cpu:        61.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      736627 IEndB=      736627 NGot=  1073741824 MDV=  1073259494
 LenX=  1073259494 LenY=  1073021838
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    19400547.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.22D-15 for   2509.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.00D-15 for   2277   1156.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2535.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.42D-12 for   2139   2030.
 E= -2902.32541024118    
 DIIS: error= 8.37D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2902.32541024118     IErMin= 1 ErrMin= 8.37D-05
 ErrMax= 8.37D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-06 BMatP= 8.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.489 Goal=   None    Shift=    0.000
 Gap=     0.492 Goal=   None    Shift=    0.000
 RMSDP=1.49D-05 MaxDP=2.05D-03              OVMax= 1.59D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.09D-05    CP:  1.00D+00
 E= -2902.32541104165     Delta-E=       -0.000000800471 Rises=F Damp=F
 DIIS: error= 3.75D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2902.32541104165     IErMin= 2 ErrMin= 3.75D-06
 ErrMax= 3.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-08 BMatP= 8.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.276D-01 0.103D+01
 Coeff:     -0.276D-01 0.103D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.51D-06 MaxDP=1.79D-04 DE=-8.00D-07 OVMax= 4.25D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.47D-06    CP:  1.00D+00  1.03D+00
 E= -2902.32541107191     Delta-E=       -0.000000030258 Rises=F Damp=F
 DIIS: error= 8.38D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2902.32541107191     IErMin= 3 ErrMin= 8.38D-07
 ErrMax= 8.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-09 BMatP= 5.59D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.414D-02-0.330D-01 0.104D+01
 Coeff:     -0.414D-02-0.330D-01 0.104D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=5.62D-07 MaxDP=5.40D-05 DE=-3.03D-08 OVMax= 1.33D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.92D-07    CP:  1.00D+00  1.02D+00  1.10D+00
 E= -2902.32541107328     Delta-E=       -0.000000001372 Rises=F Damp=F
 DIIS: error= 5.65D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2902.32541107328     IErMin= 4 ErrMin= 5.65D-07
 ErrMax= 5.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 4.75D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.400D-03-0.115D+00 0.544D+00 0.570D+00
 Coeff:      0.400D-03-0.115D+00 0.544D+00 0.570D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=2.14D-07 MaxDP=1.57D-05 DE=-1.37D-09 OVMax= 4.48D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.30D-07    CP:  1.00D+00  1.02D+00  1.18D+00  7.54D-01
 E= -2902.32541107427     Delta-E=       -0.000000000982 Rises=F Damp=F
 DIIS: error= 2.60D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2902.32541107427     IErMin= 5 ErrMin= 2.60D-07
 ErrMax= 2.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-10 BMatP= 3.91D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-03-0.181D-01 0.407D-01 0.899D-01 0.887D+00
 Coeff:      0.254D-03-0.181D-01 0.407D-01 0.899D-01 0.887D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=9.28D-08 MaxDP=8.61D-06 DE=-9.82D-10 OVMax= 4.87D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.52D-08    CP:  1.00D+00  1.02D+00  1.20D+00  7.99D-01  1.21D+00
 E= -2902.32541107435     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 2.26D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2902.32541107435     IErMin= 6 ErrMin= 2.26D-07
 ErrMax= 2.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-11 BMatP= 1.19D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.536D-05 0.216D-01-0.121D+00-0.106D+00 0.376D+00 0.829D+00
 Coeff:      0.536D-05 0.216D-01-0.121D+00-0.106D+00 0.376D+00 0.829D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=8.26D-08 MaxDP=7.10D-06 DE=-8.00D-11 OVMax= 5.11D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.33D-08    CP:  1.00D+00  1.02D+00  1.20D+00  8.43D-01  1.56D+00
                    CP:  1.62D+00
 E= -2902.32541107449     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 1.98D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2902.32541107449     IErMin= 7 ErrMin= 1.98D-07
 ErrMax= 1.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-11 BMatP= 7.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-03 0.152D-01-0.543D-01-0.725D-01-0.296D+00 0.252D+00
 Coeff-Com:  0.116D+01
 Coeff:     -0.119D-03 0.152D-01-0.543D-01-0.725D-01-0.296D+00 0.252D+00
 Coeff:      0.116D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=9.50D-06 DE=-1.46D-10 OVMax= 7.05D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.13D-08    CP:  1.00D+00  1.02D+00  1.20D+00  8.83D-01  1.98D+00
                    CP:  2.49D+00  1.90D+00
 E= -2902.32541107454     Delta-E=       -0.000000000052 Rises=F Damp=F
 DIIS: error= 1.59D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2902.32541107454     IErMin= 8 ErrMin= 1.59D-07
 ErrMax= 1.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-11 BMatP= 4.66D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-04-0.190D-01 0.109D+00 0.959D-01-0.390D+00-0.817D+00
 Coeff-Com:  0.685D-01 0.195D+01
 Coeff:     -0.200D-04-0.190D-01 0.109D+00 0.959D-01-0.390D+00-0.817D+00
 Coeff:      0.685D-01 0.195D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.96D-07 MaxDP=1.77D-05 DE=-5.18D-11 OVMax= 1.35D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.08D-07    CP:  1.00D+00  1.03D+00  1.20D+00  9.37D-01  2.63D+00
                    CP:  3.00D+00  3.00D+00  2.37D+00
 E= -2902.32541107470     Delta-E=       -0.000000000155 Rises=F Damp=F
 DIIS: error= 7.17D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2902.32541107470     IErMin= 9 ErrMin= 7.17D-08
 ErrMax= 7.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 2.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.592D-04-0.205D-01 0.963D-01 0.989D-01-0.595D-01-0.620D+00
 Coeff-Com: -0.648D+00 0.115D+01 0.100D+01
 Coeff:      0.592D-04-0.205D-01 0.963D-01 0.989D-01-0.595D-01-0.620D+00
 Coeff:     -0.648D+00 0.115D+01 0.100D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.31D-07 MaxDP=1.18D-05 DE=-1.55D-10 OVMax= 9.63D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.19D-08    CP:  1.00D+00  1.03D+00  1.20D+00  9.64D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.95D+00
 E= -2902.32541107480     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 2.54D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2902.32541107480     IErMin=10 ErrMin= 2.54D-08
 ErrMax= 2.54D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-12 BMatP= 1.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.400D-04-0.655D-02 0.248D-01 0.308D-01 0.750D-01-0.138D+00
 Coeff-Com: -0.408D+00 0.165D+00 0.546D+00 0.711D+00
 Coeff:      0.400D-04-0.655D-02 0.248D-01 0.308D-01 0.750D-01-0.138D+00
 Coeff:     -0.408D+00 0.165D+00 0.546D+00 0.711D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=4.93D-08 MaxDP=4.35D-06 DE=-1.06D-10 OVMax= 2.98D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.53D-08    CP:  1.00D+00  1.03D+00  1.20D+00  9.78D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.29D+00  1.22D+00
 E= -2902.32541107477     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 1.12D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -2902.32541107480     IErMin=11 ErrMin= 1.12D-08
 ErrMax= 1.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-13 BMatP= 3.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-05 0.252D-02-0.142D-01-0.127D-01 0.436D-01 0.109D+00
 Coeff-Com: -0.408D-03-0.231D+00-0.500D-01 0.333D+00 0.820D+00
 Coeff:      0.124D-05 0.252D-02-0.142D-01-0.127D-01 0.436D-01 0.109D+00
 Coeff:     -0.408D-03-0.231D+00-0.500D-01 0.333D+00 0.820D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=9.93D-07 DE= 3.09D-11 OVMax= 9.82D-07

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.16D-09    CP:  1.00D+00  1.03D+00  1.20D+00  9.80D-01  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.34D+00  1.40D+00
                    CP:  1.10D+00
 E= -2902.32541107478     Delta-E=       -0.000000000006 Rises=F Damp=F
 DIIS: error= 7.79D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=10 EnMin= -2902.32541107480     IErMin=12 ErrMin= 7.79D-09
 ErrMax= 7.79D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 7.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.522D-05 0.182D-02-0.842D-02-0.861D-02 0.360D-02 0.571D-01
 Coeff-Com:  0.592D-01-0.102D+00-0.101D+00 0.144D-01 0.298D+00 0.786D+00
 Coeff:     -0.522D-05 0.182D-02-0.842D-02-0.861D-02 0.360D-02 0.571D-01
 Coeff:      0.592D-01-0.102D+00-0.101D+00 0.144D-01 0.298D+00 0.786D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=3.27D-09 MaxDP=2.50D-07 DE=-6.37D-12 OVMax= 2.85D-07

 Error on total polarization charges =  0.01490
 SCF Done:  E(UBHandHLYP) =  -2902.32541107     A.U. after   12 cycles
            NFock= 12  Conv=0.33D-08     -V/T= 2.0033
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.892817162870D+03 PE=-1.119209902533D+04 EE= 3.232340931865D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7532,   after     0.7500
 Leave Link  502 at Thu Feb 24 23:02:25 2022, MaxMem=  1073741824 cpu:      3031.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   482
 NBasis=   484 NAE=    85 NBE=    84 NFC=     0 NFV=     0
 NROrb=    482 NOA=    85 NOB=    84 NVA=   397 NVB=   398

 **** Warning!!: The largest alpha MO coefficient is  0.72107060D+02


 **** Warning!!: The largest beta MO coefficient is  0.71569805D+02

 Leave Link  801 at Thu Feb 24 23:02:26 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    36.
 Will process     37 centers per pass.
 Leave Link 1101 at Thu Feb 24 23:02:30 2022, MaxMem=  1073741824 cpu:         8.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Feb 24 23:02:31 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    36.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741432.
 G2DrvN: will do    37 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     238
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Feb 25 00:03:34 2022, MaxMem=  1073741824 cpu:      8656.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740496 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 860000000 NMat= 111 IRICut=     277 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  111 NMatS0=    111 NMatT0=    0 NMatD0=  111 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   111 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    108 vectors produced by pass  0 Test12= 6.72D-14 1.00D-09 XBig12= 1.56D+02 2.21D+00.
 AX will form   108 AO Fock derivatives at one time.
    108 vectors produced by pass  1 Test12= 6.72D-14 1.00D-09 XBig12= 1.36D+01 7.04D-01.
    108 vectors produced by pass  2 Test12= 6.72D-14 1.00D-09 XBig12= 3.18D-01 9.52D-02.
    108 vectors produced by pass  3 Test12= 6.72D-14 1.00D-09 XBig12= 3.98D-03 4.88D-03.
    108 vectors produced by pass  4 Test12= 6.72D-14 1.00D-09 XBig12= 4.71D-05 6.45D-04.
    108 vectors produced by pass  5 Test12= 6.72D-14 1.00D-09 XBig12= 4.31D-07 3.74D-05.
    106 vectors produced by pass  6 Test12= 6.72D-14 1.00D-09 XBig12= 3.83D-09 3.78D-06.
     41 vectors produced by pass  7 Test12= 6.72D-14 1.00D-09 XBig12= 3.13D-11 4.89D-07.
      3 vectors produced by pass  8 Test12= 6.72D-14 1.00D-09 XBig12= 2.36D-13 2.46D-08.
      3 vectors produced by pass  9 Test12= 6.72D-14 1.00D-09 XBig12= 5.56D-15 4.03D-09.
      2 vectors produced by pass 10 Test12= 6.72D-14 1.00D-09 XBig12= 1.41D-15 3.92D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   803 with   111 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      205.11 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Feb 25 03:49:55 2022, MaxMem=  1073741824 cpu:     36740.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     238
 Leave Link  701 at Fri Feb 25 03:52:01 2022, MaxMem=  1073741824 cpu:       192.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Feb 25 03:52:01 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Feb 25 04:29:08 2022, MaxMem=  1073741824 cpu:      5937.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        = 1.59557192D+00 2.24135899D+00 1.18489100D+00
 Polarizability= 2.31335589D+02 1.11191227D+00 1.96541646D+02
                 4.59452308D+00 2.80342770D+00 1.87466667D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000758   -0.000004553    0.000004630
      2        6           0.000001662   -0.000009134    0.000006124
      3        6          -0.000000562    0.000003485   -0.000001952
      4        1           0.000001488   -0.000009443    0.000001848
      5        1           0.000000527   -0.000002093    0.000010993
      6        6          -0.000000641    0.000001661   -0.000005043
      7        1          -0.000000512    0.000003528   -0.000007722
      8        1          -0.000001306    0.000009562    0.000001463
      9        7           0.000000573   -0.000002605    0.000002755
     10        1           0.000001753   -0.000010591    0.000013195
     11        1           0.000002377   -0.000015260    0.000002086
     12        1          -0.000000189    0.000002262    0.000007647
     13        6          -0.000001461    0.000008846   -0.000009318
     14        1           0.000000308   -0.000003789   -0.000010538
     15        8          -0.000001617    0.000008922   -0.000007318
     16        8          -0.000002627    0.000015096   -0.000014010
     17        1          -0.000002454    0.000014203   -0.000015267
     18        6          -0.000000080   -0.000000488   -0.000009916
     19        6          -0.000000623    0.000002522   -0.000006892
     20        6          -0.000000539    0.000005247    0.000003337
     21        1           0.000000312   -0.000002981   -0.000007839
     22        1          -0.000001455    0.000008244   -0.000010803
     23        6           0.000000105   -0.000002473    0.000006898
     24        1          -0.000000441    0.000004481    0.000007124
     25        1          -0.000001411    0.000011769    0.000003866
     26        6          -0.000000176    0.000000818    0.000013616
     27        7           0.000001048   -0.000005705   -0.000001917
     28        1          -0.000001147    0.000005475   -0.000010621
     29        1           0.000000332   -0.000004513   -0.000015828
     30        1           0.000001506   -0.000008531    0.000009488
     31        1           0.000001977   -0.000012211   -0.000002961
     32        8           0.000000140    0.000000727    0.000011034
     33        8          -0.000000480    0.000004344    0.000020884
     34        1          -0.000000358    0.000004340    0.000021749
     35       29           0.000000993   -0.000005096    0.000000036
     36       17           0.000002222   -0.000016065   -0.000010826
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000021749 RMS     0.000007253
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Feb 25 04:29:09 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000001064 RMS     0.000000192
 Search for a local minimum.
 Step number   3 out of a maximum of  216
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .19229D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.41D-06 DEPred=-2.34D-08 R=-6.03D+01
 Trust test=-6.03D+01 RLast= 1.99D-03 DXMaxT set to 1.50D-01
 ITU= -1  1  0
     Eigenvalues ---    0.00043   0.00082   0.00255   0.00388   0.00410
     Eigenvalues ---    0.00450   0.00580   0.01023   0.01165   0.01336
     Eigenvalues ---    0.01361   0.01601   0.01836   0.01876   0.01962
     Eigenvalues ---    0.02488   0.02818   0.03241   0.03513   0.03610
     Eigenvalues ---    0.03734   0.04127   0.04170   0.04196   0.04275
     Eigenvalues ---    0.04338   0.04412   0.04444   0.04599   0.04664
     Eigenvalues ---    0.04811   0.04905   0.04996   0.05246   0.05316
     Eigenvalues ---    0.05453   0.05662   0.05906   0.06210   0.06340
     Eigenvalues ---    0.06436   0.06553   0.06576   0.06735   0.06765
     Eigenvalues ---    0.06958   0.07197   0.07300   0.08266   0.08853
     Eigenvalues ---    0.09501   0.09573   0.09741   0.10272   0.10430
     Eigenvalues ---    0.11136   0.12164   0.16318   0.16911   0.17116
     Eigenvalues ---    0.17333   0.18427   0.21171   0.21928   0.23598
     Eigenvalues ---    0.23731   0.24421   0.24807   0.24863   0.25515
     Eigenvalues ---    0.25554   0.25894   0.28485   0.29726   0.30123
     Eigenvalues ---    0.30800   0.32008   0.32084   0.34244   0.35382
     Eigenvalues ---    0.35564   0.35623   0.35706   0.35967   0.36001
     Eigenvalues ---    0.36440   0.36516   0.36541   0.36693   0.36709
     Eigenvalues ---    0.36781   0.37288   0.37333   0.40216   0.45649
     Eigenvalues ---    0.47517   0.50904   0.52304   0.55490   0.56000
     Eigenvalues ---    0.81561   0.91216
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     3    2    1
 RFO step:  Lambda=-2.90579873D-11.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  2.78D-06 SmlDif=  1.00D-05
 RMS Error=  0.1218967721D-05 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.06502   -0.07214    0.00711
 Iteration  1 RMS(Cart)=  0.00004235 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 2.13D-04 DCOld= 1.00D+10 DXMaxT= 1.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.91455   0.00000   0.00000   0.00000   0.00000   2.91455
    R2        2.92225   0.00000   0.00000   0.00000   0.00000   2.92225
    R3        2.04846   0.00000   0.00000   0.00000   0.00000   2.04846
    R4        2.04867   0.00000   0.00000   0.00000   0.00000   2.04867
    R5        2.79733   0.00000   0.00000   0.00000   0.00000   2.79733
    R6        2.04531   0.00000   0.00000   0.00000   0.00000   2.04531
    R7        2.04758   0.00000   0.00000   0.00000   0.00000   2.04758
    R8        2.88998   0.00000   0.00000   0.00000   0.00000   2.88998
    R9        2.04923   0.00000   0.00000   0.00000   0.00000   2.04923
   R10        2.05299   0.00000   0.00000   0.00000   0.00000   2.05299
   R11        2.78089   0.00000   0.00000   0.00000   0.00000   2.78089
   R12        2.84675   0.00000   0.00000   0.00000   0.00000   2.84675
   R13        2.05966   0.00000   0.00000   0.00000   0.00000   2.05966
   R14        1.91738   0.00000   0.00000   0.00000   0.00000   1.91738
   R15        3.80563   0.00000   0.00000   0.00000   0.00000   3.80563
   R16        2.28606   0.00000   0.00000   0.00000   0.00000   2.28606
   R17        2.48497   0.00000   0.00000   0.00000   0.00000   2.48497
   R18        1.81312   0.00000   0.00000   0.00000   0.00000   1.81312
   R19        2.86888   0.00000   0.00000   0.00000   0.00000   2.86888
   R20        2.82277   0.00000   0.00000   0.00000   0.00000   2.82277
   R21        2.04893   0.00000   0.00000   0.00000   0.00000   2.04893
   R22        2.04471   0.00000   0.00000   0.00000   0.00000   2.04471
   R23        2.88305   0.00000   0.00000   0.00000   0.00000   2.88305
   R24        2.05406   0.00000   0.00000   0.00000   0.00000   2.05406
   R25        2.04907   0.00000   0.00000   0.00000   0.00000   2.04907
   R26        2.92185   0.00000   0.00000   0.00000   0.00000   2.92185
   R27        2.04757   0.00000   0.00000   0.00000   0.00000   2.04757
   R28        2.05345   0.00000   0.00000   0.00000   0.00000   2.05345
   R29        2.84449   0.00000   0.00000   0.00000   0.00000   2.84449
   R30        2.80069   0.00000   0.00000   0.00000   0.00000   2.80069
   R31        2.05288   0.00000   0.00000   0.00000   0.00000   2.05288
   R32        2.30569   0.00000   0.00000   0.00000   0.00000   2.30569
   R33        2.46201   0.00000   0.00000   0.00000   0.00000   2.46201
   R34        1.90755   0.00000   0.00000   0.00000   0.00000   1.90755
   R35        3.82943   0.00000   0.00000   0.00000   0.00000   3.82943
   R36        3.86147   0.00000   0.00001   0.00000   0.00000   3.86148
   R37        1.81537   0.00000   0.00000   0.00000   0.00000   1.81537
   R38        4.29982   0.00000   0.00000   0.00000   0.00000   4.29982
    A1        1.84140   0.00000   0.00000   0.00000   0.00000   1.84140
    A2        1.92921   0.00000   0.00000   0.00000   0.00000   1.92922
    A3        1.94002   0.00000   0.00000   0.00000   0.00000   1.94002
    A4        1.94662   0.00000   0.00000   0.00000   0.00000   1.94662
    A5        1.92822   0.00000   0.00000   0.00000   0.00000   1.92822
    A6        1.87929   0.00000   0.00000   0.00000   0.00000   1.87929
    A7        1.83692   0.00000   0.00000   0.00000   0.00000   1.83692
    A8        1.98788   0.00000   0.00000   0.00000   0.00000   1.98788
    A9        1.94804   0.00000   0.00000   0.00000   0.00000   1.94804
   A10        1.91111   0.00000   0.00000   0.00000   0.00000   1.91111
   A11        1.87775   0.00000   0.00000   0.00000   0.00000   1.87775
   A12        1.89826   0.00000   0.00000   0.00000   0.00000   1.89826
   A13        1.79129   0.00000   0.00000   0.00000   0.00000   1.79129
   A14        1.95928   0.00000   0.00000   0.00000   0.00000   1.95928
   A15        1.93298   0.00000   0.00000   0.00000   0.00000   1.93298
   A16        1.95898   0.00000   0.00000   0.00000   0.00000   1.95897
   A17        1.93107   0.00000   0.00000   0.00000   0.00000   1.93107
   A18        1.88981   0.00000   0.00000   0.00000   0.00000   1.88981
   A19        1.82992   0.00000   0.00000   0.00000   0.00000   1.82992
   A20        2.11082   0.00000   0.00000   0.00000   0.00000   2.11082
   A21        1.90962   0.00000   0.00000   0.00000   0.00000   1.90962
   A22        1.89983   0.00000   0.00000   0.00000   0.00000   1.89983
   A23        1.86262   0.00000   0.00000   0.00000   0.00000   1.86262
   A24        1.83873   0.00000   0.00000   0.00000   0.00000   1.83873
   A25        1.79760   0.00000   0.00000   0.00000   0.00000   1.79760
   A26        1.86842   0.00000   0.00000   0.00000   0.00000   1.86842
   A27        2.18619   0.00000   0.00000   0.00000   0.00000   2.18620
   A28        1.87821   0.00000   0.00000   0.00000   0.00000   1.87821
   A29        1.93302   0.00000   0.00000   0.00000   0.00000   1.93302
   A30        1.78412   0.00000   0.00000   0.00000   0.00000   1.78412
   A31        2.10509   0.00000   0.00000   0.00000   0.00000   2.10509
   A32        2.07912   0.00000   0.00000   0.00000   0.00000   2.07912
   A33        2.09795   0.00000   0.00000   0.00000   0.00000   2.09795
   A34        1.97658   0.00000   0.00000   0.00000   0.00000   1.97658
   A35        1.82284   0.00000   0.00000   0.00000   0.00000   1.82284
   A36        1.93705   0.00000   0.00000   0.00000   0.00000   1.93705
   A37        2.00343   0.00000   0.00000   0.00000   0.00000   2.00343
   A38        1.89551   0.00000   0.00000   0.00000   0.00000   1.89551
   A39        1.90384   0.00000   0.00000   0.00000   0.00000   1.90384
   A40        1.89748   0.00000   0.00000   0.00000   0.00000   1.89748
   A41        1.79041   0.00000   0.00000   0.00000   0.00000   1.79041
   A42        1.92921   0.00000   0.00000   0.00000   0.00000   1.92921
   A43        1.96131   0.00000   0.00000   0.00000   0.00000   1.96131
   A44        1.93027   0.00000   0.00000   0.00000   0.00000   1.93027
   A45        1.96012   0.00000   0.00000   0.00000   0.00000   1.96012
   A46        1.89179   0.00000   0.00000   0.00000   0.00000   1.89179
   A47        1.79606   0.00000   0.00000   0.00000   0.00000   1.79606
   A48        1.97684   0.00000   0.00000   0.00000   0.00000   1.97684
   A49        1.92127   0.00000   0.00000   0.00000   0.00000   1.92127
   A50        1.94793   0.00000   0.00000   0.00000   0.00000   1.94793
   A51        1.93087   0.00000   0.00000   0.00000   0.00000   1.93087
   A52        1.89020   0.00000   0.00000   0.00000   0.00000   1.89020
   A53        1.98069   0.00000  -0.00001   0.00000  -0.00001   1.98068
   A54        1.86293   0.00000   0.00000   0.00000   0.00000   1.86293
   A55        1.93075   0.00000   0.00000   0.00000   0.00000   1.93075
   A56        1.90349   0.00000   0.00000   0.00000   0.00000   1.90349
   A57        1.87400   0.00000   0.00001   0.00000   0.00001   1.87401
   A58        1.91150   0.00000   0.00000   0.00000   0.00000   1.91150
   A59        2.12483   0.00000   0.00000   0.00000   0.00000   2.12483
   A60        2.08459   0.00000   0.00000   0.00000   0.00000   2.08459
   A61        2.07377   0.00000   0.00000   0.00000   0.00000   2.07377
   A62        1.87445   0.00000   0.00000   0.00000   0.00000   1.87445
   A63        1.88837   0.00000   0.00000   0.00000   0.00000   1.88837
   A64        1.99704   0.00000   0.00000   0.00000   0.00000   1.99705
   A65        1.89496   0.00000   0.00000   0.00000   0.00000   1.89496
   A66        1.96098   0.00000   0.00000   0.00000   0.00000   1.96098
   A67        1.84482   0.00000   0.00000   0.00000   0.00000   1.84481
   A68        2.00504   0.00000   0.00000   0.00000   0.00000   2.00503
   A69        1.98755   0.00000   0.00000   0.00000   0.00000   1.98755
   A70        1.54994   0.00000   0.00000   0.00000   0.00000   1.54994
   A71        1.68592   0.00000   0.00000   0.00000   0.00000   1.68593
   A72        1.42218   0.00000   0.00000   0.00000   0.00000   1.42218
   A73        1.65162   0.00000   0.00000   0.00000   0.00000   1.65162
   A74        2.83252   0.00000  -0.00003   0.00000  -0.00002   2.83250
   A75        2.97212   0.00000   0.00000   0.00000   0.00000   2.97212
   A76        3.02574   0.00000  -0.00001   0.00000  -0.00001   3.02573
    D1       -0.27061   0.00000  -0.00001   0.00000  -0.00001  -0.27062
    D2       -2.36406   0.00000  -0.00001   0.00000  -0.00001  -2.36407
    D3        1.76122   0.00000  -0.00001   0.00000  -0.00001   1.76120
    D4       -2.37736   0.00000  -0.00001   0.00000  -0.00001  -2.37737
    D5        1.81238   0.00000  -0.00001   0.00000  -0.00001   1.81237
    D6       -0.34553   0.00000  -0.00001   0.00000  -0.00001  -0.34555
    D7        1.81993   0.00000  -0.00001   0.00000  -0.00001   1.81992
    D8       -0.27351   0.00000  -0.00001   0.00000  -0.00001  -0.27353
    D9       -2.43143   0.00000  -0.00001   0.00000  -0.00001  -2.43144
   D10       -0.18773   0.00000   0.00001   0.00000   0.00001  -0.18772
   D11       -2.29471   0.00000   0.00001   0.00000   0.00001  -2.29470
   D12        1.87379   0.00000   0.00001   0.00000   0.00001   1.87380
   D13        1.90760   0.00000   0.00001   0.00000   0.00001   1.90762
   D14       -0.19938   0.00000   0.00001   0.00000   0.00001  -0.19937
   D15       -2.31407   0.00000   0.00001   0.00000   0.00001  -2.31405
   D16       -2.28605   0.00000   0.00001   0.00000   0.00001  -2.28603
   D17        1.89016   0.00000   0.00001   0.00000   0.00001   1.89017
   D18       -0.22453   0.00000   0.00001   0.00000   0.00002  -0.22451
   D19        0.64114   0.00000   0.00000   0.00000   0.00001   0.64115
   D20       -1.33639   0.00000   0.00001   0.00000   0.00001  -1.33639
   D21        2.86614   0.00000   0.00000   0.00000   0.00001   2.86615
   D22        2.78468   0.00000   0.00000   0.00000   0.00001   2.78469
   D23        0.80715   0.00000   0.00001   0.00000   0.00001   0.80716
   D24       -1.27350   0.00000   0.00000   0.00000   0.00001  -1.27350
   D25       -1.43822   0.00000   0.00001   0.00000   0.00001  -1.43821
   D26        2.86743   0.00000   0.00001   0.00000   0.00001   2.86744
   D27        0.78678   0.00000   0.00000   0.00000   0.00001   0.78679
   D28        0.58975   0.00000  -0.00001   0.00000  -0.00001   0.58974
   D29        2.74131   0.00000  -0.00001   0.00000  -0.00001   2.74130
   D30       -1.40239   0.00000  -0.00001   0.00000  -0.00001  -1.40240
   D31        2.69695   0.00000  -0.00001   0.00000  -0.00001   2.69694
   D32       -1.43468   0.00000  -0.00001   0.00000  -0.00001  -1.43469
   D33        0.70480   0.00000  -0.00001   0.00000  -0.00001   0.70479
   D34       -1.47311   0.00000  -0.00001   0.00000  -0.00001  -1.47312
   D35        0.67844   0.00000  -0.00001   0.00000  -0.00001   0.67844
   D36        2.81793   0.00000  -0.00001   0.00000  -0.00001   2.81792
   D37       -0.77576   0.00000   0.00000   0.00000   0.00000  -0.77576
   D38        1.19461   0.00000   0.00000   0.00000   0.00000   1.19461
   D39        3.13136   0.00000   0.00000   0.00000   0.00000   3.13136
   D40       -3.05754   0.00000   0.00000   0.00000   0.00000  -3.05754
   D41       -1.08717   0.00000   0.00000   0.00000   0.00000  -1.08717
   D42        0.84959   0.00000   0.00000   0.00000   0.00000   0.84958
   D43        1.24915   0.00000   0.00000   0.00000   0.00000   1.24915
   D44       -3.06367   0.00000   0.00000   0.00000   0.00000  -3.06367
   D45       -1.12692   0.00000   0.00000   0.00000   0.00000  -1.12692
   D46       -2.52862   0.00000   0.00000   0.00001   0.00001  -2.52861
   D47        0.66149   0.00000   0.00000   0.00001   0.00001   0.66151
   D48       -0.41055   0.00000   0.00000   0.00001   0.00001  -0.41054
   D49        2.77957   0.00000   0.00000   0.00001   0.00001   2.77958
   D50        1.58160   0.00000   0.00000   0.00001   0.00001   1.58161
   D51       -1.51147   0.00000   0.00000   0.00001   0.00001  -1.51146
   D52        1.80635   0.00000  -0.00003  -0.00001  -0.00003   1.80632
   D53       -1.04009   0.00000   0.00000  -0.00001  -0.00001  -1.04010
   D54       -2.30875   0.00000  -0.00003  -0.00001  -0.00003  -2.30878
   D55        1.12799   0.00000   0.00000  -0.00001  -0.00001   1.12798
   D56       -0.31200   0.00000  -0.00003   0.00000  -0.00003  -0.31204
   D57        3.12473   0.00000   0.00000  -0.00001  -0.00001   3.12472
   D58       -0.05466   0.00000   0.00000   0.00000   0.00000  -0.05466
   D59        3.13525   0.00000   0.00000   0.00001   0.00000   3.13526
   D60        0.68194   0.00000   0.00000   0.00000   0.00000   0.68194
   D61       -1.37646   0.00000   0.00000   0.00000   0.00000  -1.37646
   D62        2.79077   0.00000   0.00000   0.00000   0.00000   2.79077
   D63       -1.35745   0.00000   0.00000   0.00000   0.00000  -1.35745
   D64        2.86734   0.00000   0.00000   0.00000   0.00000   2.86734
   D65        0.75138   0.00000   0.00000   0.00000   0.00000   0.75138
   D66        2.76572   0.00000   0.00000   0.00000   0.00000   2.76572
   D67        0.70731   0.00000   0.00000   0.00000   0.00000   0.70732
   D68       -1.40864   0.00000   0.00000   0.00000   0.00000  -1.40864
   D69       -0.44634   0.00000   0.00000   0.00000   0.00000  -0.44634
   D70        1.59611   0.00000   0.00000   0.00000   0.00000   1.59611
   D71       -2.63592   0.00000   0.00000   0.00000   0.00000  -2.63592
   D72        1.62157   0.00000   0.00000   0.00000   0.00000   1.62157
   D73       -2.61917   0.00000   0.00000   0.00000   0.00000  -2.61917
   D74       -0.56801   0.00000   0.00000   0.00000   0.00000  -0.56801
   D75       -2.59615   0.00000   0.00000   0.00000   0.00000  -2.59615
   D76       -0.55370   0.00000   0.00000   0.00000   0.00000  -0.55370
   D77        1.49745   0.00000   0.00000   0.00000   0.00000   1.49745
   D78       -0.64729   0.00000   0.00000   0.00000   0.00000  -0.64729
   D79       -2.75300   0.00000   0.00000   0.00000   0.00000  -2.75300
   D80        1.41127   0.00000   0.00000   0.00000   0.00000   1.41127
   D81        1.41036   0.00000   0.00000   0.00000   0.00000   1.41037
   D82       -0.69535   0.00000   0.00000   0.00000   0.00000  -0.69535
   D83       -2.81427   0.00000   0.00000   0.00000   0.00000  -2.81427
   D84       -2.75694   0.00000   0.00000   0.00000   0.00000  -2.75694
   D85        1.42054   0.00000   0.00000   0.00000   0.00000   1.42054
   D86       -0.69838   0.00000   0.00000   0.00000   0.00000  -0.69838
   D87        2.48223   0.00000  -0.00001   0.00000  -0.00001   2.48223
   D88        0.38494   0.00000   0.00000   0.00000   0.00000   0.38494
   D89       -1.69338   0.00000   0.00000   0.00000   0.00000  -1.69339
   D90       -1.67554   0.00000  -0.00001   0.00000   0.00000  -1.67555
   D91        2.51035   0.00000   0.00000   0.00000   0.00000   2.51035
   D92        0.43203   0.00000   0.00000   0.00000   0.00000   0.43203
   D93        0.43045   0.00000  -0.00001   0.00000  -0.00001   0.43044
   D94       -1.66685   0.00000   0.00000   0.00000   0.00000  -1.66685
   D95        2.53801   0.00000   0.00000   0.00000   0.00000   2.53801
   D96       -2.09491   0.00000   0.00002   0.00001   0.00002  -2.09489
   D97        1.04512   0.00000   0.00001   0.00000   0.00001   1.04514
   D98       -0.02077   0.00000   0.00001   0.00000   0.00002  -0.02075
   D99        3.11927   0.00000   0.00001   0.00000   0.00001   3.11928
   D100       2.04901   0.00000   0.00002   0.00000   0.00002   2.04903
   D101      -1.09413   0.00000   0.00001   0.00000   0.00001  -1.09412
   D102       0.03474   0.00000   0.00000   0.00000   0.00000   0.03474
   D103      -2.00339   0.00000   0.00000   0.00000   0.00000  -2.00339
   D104       2.24574   0.00000   0.00001   0.00000   0.00001   2.24575
   D105      -2.11149   0.00000   0.00001   0.00000   0.00001  -2.11148
   D106       2.13357   0.00000   0.00001   0.00000   0.00001   2.13358
   D107       0.09951   0.00000   0.00002   0.00000   0.00002   0.09953
   D108       2.12553   0.00000   0.00000   0.00000   0.00000   2.12553
   D109       0.08740   0.00000   0.00000   0.00000   0.00000   0.08740
   D110      -1.94666   0.00000   0.00001   0.00000   0.00001  -1.94665
   D111      -0.06980   0.00000  -0.00004  -0.00001  -0.00004  -0.06984
   D112       3.07334   0.00000  -0.00003  -0.00001  -0.00003   3.07330
   D113       0.01714   0.00000   0.00001   0.00000   0.00001   0.01715
   D114      -3.12596   0.00000   0.00000   0.00000   0.00000  -3.12596
   D115       2.03740   0.00000  -0.00002   0.00000  -0.00003   2.03737
   D116      -1.40781   0.00000  -0.00005   0.00000  -0.00005  -1.40786
   D117      -0.10601   0.00000  -0.00002   0.00000  -0.00003  -0.10604
   D118       2.73196   0.00000  -0.00005   0.00000  -0.00005   2.73191
   D119      -2.16990   0.00000  -0.00002   0.00000  -0.00003  -2.16993
   D120       0.66807   0.00000  -0.00005   0.00000  -0.00005   0.66802
   D121       3.12490   0.00000   0.00003   0.00000   0.00003   3.12493
   D122       0.09915   0.00000   0.00003   0.00001   0.00004   0.09919
   D123      -1.26977   0.00000   0.00001   0.00001   0.00002  -1.26975
         Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.000213     0.001800     YES
 RMS     Displacement     0.000042     0.001200     YES
 Predicted change in Energy=-1.194630D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5423         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.5464         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.084          -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.0841         -DE/DX =    0.0                 !
 ! R5    R(2,9)                  1.4803         -DE/DX =    0.0                 !
 ! R6    R(2,10)                 1.0823         -DE/DX =    0.0                 !
 ! R7    R(2,11)                 1.0835         -DE/DX =    0.0                 !
 ! R8    R(3,6)                  1.5293         -DE/DX =    0.0                 !
 ! R9    R(3,7)                  1.0844         -DE/DX =    0.0                 !
 ! R10   R(3,8)                  1.0864         -DE/DX =    0.0                 !
 ! R11   R(6,9)                  1.4716         -DE/DX =    0.0                 !
 ! R12   R(6,13)                 1.5064         -DE/DX =    0.0                 !
 ! R13   R(6,14)                 1.0899         -DE/DX =    0.0                 !
 ! R14   R(9,12)                 1.0146         -DE/DX =    0.0                 !
 ! R15   R(9,35)                 2.0139         -DE/DX =    0.0                 !
 ! R16   R(13,15)                1.2097         -DE/DX =    0.0                 !
 ! R17   R(13,16)                1.315          -DE/DX =    0.0                 !
 ! R18   R(16,17)                0.9595         -DE/DX =    0.0                 !
 ! R19   R(18,19)                1.5181         -DE/DX =    0.0                 !
 ! R20   R(18,27)                1.4937         -DE/DX =    0.0                 !
 ! R21   R(18,28)                1.0842         -DE/DX =    0.0                 !
 ! R22   R(18,29)                1.082          -DE/DX =    0.0                 !
 ! R23   R(19,20)                1.5256         -DE/DX =    0.0                 !
 ! R24   R(19,21)                1.087          -DE/DX =    0.0                 !
 ! R25   R(19,22)                1.0843         -DE/DX =    0.0                 !
 ! R26   R(20,23)                1.5462         -DE/DX =    0.0                 !
 ! R27   R(20,24)                1.0835         -DE/DX =    0.0                 !
 ! R28   R(20,25)                1.0866         -DE/DX =    0.0                 !
 ! R29   R(23,26)                1.5052         -DE/DX =    0.0                 !
 ! R30   R(23,27)                1.4821         -DE/DX =    0.0                 !
 ! R31   R(23,30)                1.0863         -DE/DX =    0.0                 !
 ! R32   R(26,32)                1.2201         -DE/DX =    0.0                 !
 ! R33   R(26,33)                1.3028         -DE/DX =    0.0                 !
 ! R34   R(27,31)                1.0094         -DE/DX =    0.0                 !
 ! R35   R(27,35)                2.0264         -DE/DX =    0.0                 !
 ! R36   R(32,35)                2.0434         -DE/DX =    0.0                 !
 ! R37   R(33,34)                0.9607         -DE/DX =    0.0                 !
 ! R38   R(35,36)                2.2754         -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              105.5044         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              110.5359         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              111.1551         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              111.5329         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              110.4788         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              107.6756         -DE/DX =    0.0                 !
 ! A7    A(1,2,9)              105.2476         -DE/DX =    0.0                 !
 ! A8    A(1,2,10)             113.8971         -DE/DX =    0.0                 !
 ! A9    A(1,2,11)             111.6145         -DE/DX =    0.0                 !
 ! A10   A(9,2,10)             109.4986         -DE/DX =    0.0                 !
 ! A11   A(9,2,11)             107.587          -DE/DX =    0.0                 !
 ! A12   A(10,2,11)            108.7621         -DE/DX =    0.0                 !
 ! A13   A(1,3,6)              102.6332         -DE/DX =    0.0                 !
 ! A14   A(1,3,7)              112.2586         -DE/DX =    0.0                 !
 ! A15   A(1,3,8)              110.7513         -DE/DX =    0.0                 !
 ! A16   A(6,3,7)              112.241          -DE/DX =    0.0                 !
 ! A17   A(6,3,8)              110.6421         -DE/DX =    0.0                 !
 ! A18   A(7,3,8)              108.2781         -DE/DX =    0.0                 !
 ! A19   A(3,6,9)              104.8466         -DE/DX =    0.0                 !
 ! A20   A(3,6,13)             120.9411         -DE/DX =    0.0                 !
 ! A21   A(3,6,14)             109.4129         -DE/DX =    0.0                 !
 ! A22   A(9,6,13)             108.8523         -DE/DX =    0.0                 !
 ! A23   A(9,6,14)             106.7202         -DE/DX =    0.0                 !
 ! A24   A(13,6,14)            105.3515         -DE/DX =    0.0                 !
 ! A25   A(2,9,6)              102.9948         -DE/DX =    0.0                 !
 ! A26   A(2,9,12)             107.0526         -DE/DX =    0.0                 !
 ! A27   A(2,9,35)             125.2595         -DE/DX =    0.0                 !
 ! A28   A(6,9,12)             107.6135         -DE/DX =    0.0                 !
 ! A29   A(6,9,35)             110.7541         -DE/DX =    0.0                 !
 ! A30   A(12,9,35)            102.2225         -DE/DX =    0.0                 !
 ! A31   A(6,13,15)            120.6127         -DE/DX =    0.0                 !
 ! A32   A(6,13,16)            119.1247         -DE/DX =    0.0                 !
 ! A33   A(15,13,16)           120.2039         -DE/DX =    0.0                 !
 ! A34   A(13,16,17)           113.2498         -DE/DX =    0.0                 !
 ! A35   A(19,18,27)           104.4412         -DE/DX =    0.0                 !
 ! A36   A(19,18,28)           110.985          -DE/DX =    0.0                 !
 ! A37   A(19,18,29)           114.788          -DE/DX =    0.0                 !
 ! A38   A(27,18,28)           108.6048         -DE/DX =    0.0                 !
 ! A39   A(27,18,29)           109.0822         -DE/DX =    0.0                 !
 ! A40   A(28,18,29)           108.7177         -DE/DX =    0.0                 !
 ! A41   A(18,19,20)           102.583          -DE/DX =    0.0                 !
 ! A42   A(18,19,21)           110.5356         -DE/DX =    0.0                 !
 ! A43   A(18,19,22)           112.3747         -DE/DX =    0.0                 !
 ! A44   A(20,19,21)           110.5963         -DE/DX =    0.0                 !
 ! A45   A(20,19,22)           112.3063         -DE/DX =    0.0                 !
 ! A46   A(21,19,22)           108.3916         -DE/DX =    0.0                 !
 ! A47   A(19,20,23)           102.9068         -DE/DX =    0.0                 !
 ! A48   A(19,20,24)           113.2647         -DE/DX =    0.0                 !
 ! A49   A(19,20,25)           110.0809         -DE/DX =    0.0                 !
 ! A50   A(23,20,24)           111.6084         -DE/DX =    0.0                 !
 ! A51   A(23,20,25)           110.6307         -DE/DX =    0.0                 !
 ! A52   A(24,20,25)           108.3006         -DE/DX =    0.0                 !
 ! A53   A(20,23,26)           113.485          -DE/DX =    0.0                 !
 ! A54   A(20,23,27)           106.7383         -DE/DX =    0.0                 !
 ! A55   A(20,23,30)           110.624          -DE/DX =    0.0                 !
 ! A56   A(26,23,27)           109.0617         -DE/DX =    0.0                 !
 ! A57   A(26,23,30)           107.3723         -DE/DX =    0.0                 !
 ! A58   A(27,23,30)           109.5209         -DE/DX =    0.0                 !
 ! A59   A(23,26,32)           121.7436         -DE/DX =    0.0                 !
 ! A60   A(23,26,33)           119.4383         -DE/DX =    0.0                 !
 ! A61   A(32,26,33)           118.8181         -DE/DX =    0.0                 !
 ! A62   A(18,27,23)           107.3981         -DE/DX =    0.0                 !
 ! A63   A(18,27,31)           108.1959         -DE/DX =    0.0                 !
 ! A64   A(18,27,35)           114.4221         -DE/DX =    0.0                 !
 ! A65   A(23,27,31)           108.5733         -DE/DX =    0.0                 !
 ! A66   A(23,27,35)           112.3559         -DE/DX =    0.0                 !
 ! A67   A(31,27,35)           105.7002         -DE/DX =    0.0                 !
 ! A68   A(26,32,35)           114.8802         -DE/DX =    0.0                 !
 ! A69   A(26,33,34)           113.878          -DE/DX =    0.0                 !
 ! A70   A(9,35,32)             88.8048         -DE/DX =    0.0                 !
 ! A71   A(9,35,36)             96.5964         -DE/DX =    0.0                 !
 ! A72   A(27,35,32)            81.4849         -DE/DX =    0.0                 !
 ! A73   A(27,35,36)            94.6311         -DE/DX =    0.0                 !
 ! A74   A(32,35,36)           162.2914         -DE/DX =    0.0                 !
 ! A75   L(9,35,27,32,-1)      170.2897         -DE/DX =    0.0                 !
 ! A76   L(9,35,27,32,-2)      173.3622         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,9)            -15.5048         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,10)          -135.4505         -DE/DX =    0.0                 !
 ! D3    D(3,1,2,11)           100.9102         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,9)           -136.2126         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,10)           103.8417         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,11)           -19.7976         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,9)            104.2744         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,10)           -15.6712         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,11)          -139.3105         -DE/DX =    0.0                 !
 ! D10   D(2,1,3,6)            -10.7562         -DE/DX =    0.0                 !
 ! D11   D(2,1,3,7)           -131.4775         -DE/DX =    0.0                 !
 ! D12   D(2,1,3,8)            107.36           -DE/DX =    0.0                 !
 ! D13   D(4,1,3,6)            109.2976         -DE/DX =    0.0                 !
 ! D14   D(4,1,3,7)            -11.4237         -DE/DX =    0.0                 !
 ! D15   D(4,1,3,8)           -132.5862         -DE/DX =    0.0                 !
 ! D16   D(5,1,3,6)           -130.9808         -DE/DX =    0.0                 !
 ! D17   D(5,1,3,7)            108.298          -DE/DX =    0.0                 !
 ! D18   D(5,1,3,8)            -12.8645         -DE/DX =    0.0                 !
 ! D19   D(1,2,9,6)             36.7346         -DE/DX =    0.0                 !
 ! D20   D(1,2,9,12)           -76.5696         -DE/DX =    0.0                 !
 ! D21   D(1,2,9,35)           164.2178         -DE/DX =    0.0                 !
 ! D22   D(10,2,9,6)           159.5505         -DE/DX =    0.0                 !
 ! D23   D(10,2,9,12)           46.2463         -DE/DX =    0.0                 !
 ! D24   D(10,2,9,35)          -72.9663         -DE/DX =    0.0                 !
 ! D25   D(11,2,9,6)           -82.404          -DE/DX =    0.0                 !
 ! D26   D(11,2,9,12)          164.2918         -DE/DX =    0.0                 !
 ! D27   D(11,2,9,35)           45.0793         -DE/DX =    0.0                 !
 ! D28   D(1,3,6,9)             33.7903         -DE/DX =    0.0                 !
 ! D29   D(1,3,6,13)           157.0653         -DE/DX =    0.0                 !
 ! D30   D(1,3,6,14)           -80.3513         -DE/DX =    0.0                 !
 ! D31   D(7,3,6,9)            154.5237         -DE/DX =    0.0                 !
 ! D32   D(7,3,6,13)           -82.2013         -DE/DX =    0.0                 !
 ! D33   D(7,3,6,14)            40.3821         -DE/DX =    0.0                 !
 ! D34   D(8,3,6,9)            -84.403          -DE/DX =    0.0                 !
 ! D35   D(8,3,6,13)            38.872          -DE/DX =    0.0                 !
 ! D36   D(8,3,6,14)           161.4554         -DE/DX =    0.0                 !
 ! D37   D(3,6,9,2)            -44.4477         -DE/DX =    0.0                 !
 ! D38   D(3,6,9,12)            68.4461         -DE/DX =    0.0                 !
 ! D39   D(3,6,9,35)           179.4139         -DE/DX =    0.0                 !
 ! D40   D(13,6,9,2)          -175.1839         -DE/DX =    0.0                 !
 ! D41   D(13,6,9,12)          -62.2901         -DE/DX =    0.0                 !
 ! D42   D(13,6,9,35)           48.6777         -DE/DX =    0.0                 !
 ! D43   D(14,6,9,2)            71.5709         -DE/DX =    0.0                 !
 ! D44   D(14,6,9,12)         -175.5353         -DE/DX =    0.0                 !
 ! D45   D(14,6,9,35)          -64.5676         -DE/DX =    0.0                 !
 ! D46   D(3,6,13,15)         -144.8794         -DE/DX =    0.0                 !
 ! D47   D(3,6,13,16)           37.9008         -DE/DX =    0.0                 !
 ! D48   D(9,6,13,15)          -23.5228         -DE/DX =    0.0                 !
 ! D49   D(9,6,13,16)          159.2574         -DE/DX =    0.0                 !
 ! D50   D(14,6,13,15)          90.6189         -DE/DX =    0.0                 !
 ! D51   D(14,6,13,16)         -86.6009         -DE/DX =    0.0                 !
 ! D52   D(2,9,35,32)          103.4965         -DE/DX =    0.0                 !
 ! D53   D(2,9,35,36)          -59.593          -DE/DX =    0.0                 !
 ! D54   D(6,9,35,32)         -132.2815         -DE/DX =    0.0                 !
 ! D55   D(6,9,35,36)           64.629          -DE/DX =    0.0                 !
 ! D56   D(12,9,35,32)         -17.8765         -DE/DX =    0.0                 !
 ! D57   D(12,9,35,36)         179.0339         -DE/DX =    0.0                 !
 ! D58   D(6,13,16,17)          -3.1317         -DE/DX =    0.0                 !
 ! D59   D(15,13,16,17)        179.6368         -DE/DX =    0.0                 !
 ! D60   D(27,18,19,20)         39.0722         -DE/DX =    0.0                 !
 ! D61   D(27,18,19,21)        -78.8656         -DE/DX =    0.0                 !
 ! D62   D(27,18,19,22)        159.8992         -DE/DX =    0.0                 !
 ! D63   D(28,18,19,20)        -77.776          -DE/DX =    0.0                 !
 ! D64   D(28,18,19,21)        164.2863         -DE/DX =    0.0                 !
 ! D65   D(28,18,19,22)         43.0511         -DE/DX =    0.0                 !
 ! D66   D(29,18,19,20)        158.4639         -DE/DX =    0.0                 !
 ! D67   D(29,18,19,21)         40.5262         -DE/DX =    0.0                 !
 ! D68   D(29,18,19,22)        -80.7091         -DE/DX =    0.0                 !
 ! D69   D(19,18,27,23)        -25.5732         -DE/DX =    0.0                 !
 ! D70   D(19,18,27,31)         91.4502         -DE/DX =    0.0                 !
 ! D71   D(19,18,27,35)       -151.0271         -DE/DX =    0.0                 !
 ! D72   D(28,18,27,23)         92.9092         -DE/DX =    0.0                 !
 ! D73   D(28,18,27,31)       -150.0673         -DE/DX =    0.0                 !
 ! D74   D(28,18,27,35)        -32.5447         -DE/DX =    0.0                 !
 ! D75   D(29,18,27,23)       -148.7483         -DE/DX =    0.0                 !
 ! D76   D(29,18,27,31)        -31.7249         -DE/DX =    0.0                 !
 ! D77   D(29,18,27,35)         85.7977         -DE/DX =    0.0                 !
 ! D78   D(18,19,20,23)        -37.0868         -DE/DX =    0.0                 !
 ! D79   D(18,19,20,24)       -157.7351         -DE/DX =    0.0                 !
 ! D80   D(18,19,20,25)         80.8596         -DE/DX =    0.0                 !
 ! D81   D(21,19,20,23)         80.808          -DE/DX =    0.0                 !
 ! D82   D(21,19,20,24)        -39.8404         -DE/DX =    0.0                 !
 ! D83   D(21,19,20,25)       -161.2457         -DE/DX =    0.0                 !
 ! D84   D(22,19,20,23)       -157.9609         -DE/DX =    0.0                 !
 ! D85   D(22,19,20,24)         81.3908         -DE/DX =    0.0                 !
 ! D86   D(22,19,20,25)        -40.0145         -DE/DX =    0.0                 !
 ! D87   D(19,20,23,26)        142.2214         -DE/DX =    0.0                 !
 ! D88   D(19,20,23,27)         22.0552         -DE/DX =    0.0                 !
 ! D89   D(19,20,23,30)        -97.0238         -DE/DX =    0.0                 !
 ! D90   D(24,20,23,26)        -96.0015         -DE/DX =    0.0                 !
 ! D91   D(24,20,23,27)        143.8323         -DE/DX =    0.0                 !
 ! D92   D(24,20,23,30)         24.7533         -DE/DX =    0.0                 !
 ! D93   D(25,20,23,26)         24.6627         -DE/DX =    0.0                 !
 ! D94   D(25,20,23,27)        -95.5035         -DE/DX =    0.0                 !
 ! D95   D(25,20,23,30)        145.4175         -DE/DX =    0.0                 !
 ! D96   D(20,23,26,32)       -120.0298         -DE/DX =    0.0                 !
 ! D97   D(20,23,26,33)         59.8812         -DE/DX =    0.0                 !
 ! D98   D(27,23,26,32)         -1.1899         -DE/DX =    0.0                 !
 ! D99   D(27,23,26,33)        178.721          -DE/DX =    0.0                 !
 ! D100  D(30,23,26,32)        117.3998         -DE/DX =    0.0                 !
 ! D101  D(30,23,26,33)        -62.6893         -DE/DX =    0.0                 !
 ! D102  D(20,23,27,18)          1.9906         -DE/DX =    0.0                 !
 ! D103  D(20,23,27,31)       -114.7856         -DE/DX =    0.0                 !
 ! D104  D(20,23,27,35)        128.6716         -DE/DX =    0.0                 !
 ! D105  D(26,23,27,18)       -120.9793         -DE/DX =    0.0                 !
 ! D106  D(26,23,27,31)        122.2445         -DE/DX =    0.0                 !
 ! D107  D(26,23,27,35)          5.7017         -DE/DX =    0.0                 !
 ! D108  D(30,23,27,18)        121.7839         -DE/DX =    0.0                 !
 ! D109  D(30,23,27,31)          5.0077         -DE/DX =    0.0                 !
 ! D110  D(30,23,27,35)       -111.5351         -DE/DX =    0.0                 !
 ! D111  D(23,26,32,35)         -3.9992         -DE/DX =    0.0                 !
 ! D112  D(33,26,32,35)        176.0893         -DE/DX =    0.0                 !
 ! D113  D(23,26,33,34)          0.9821         -DE/DX =    0.0                 !
 ! D114  D(32,26,33,34)       -179.1043         -DE/DX =    0.0                 !
 ! D115  D(18,27,35,32)        116.7343         -DE/DX =    0.0                 !
 ! D116  D(18,27,35,36)        -80.6618         -DE/DX =    0.0                 !
 ! D117  D(23,27,35,32)         -6.0741         -DE/DX =    0.0                 !
 ! D118  D(23,27,35,36)        156.5298         -DE/DX =    0.0                 !
 ! D119  D(31,27,35,32)       -124.3264         -DE/DX =    0.0                 !
 ! D120  D(31,27,35,36)         38.2776         -DE/DX =    0.0                 !
 ! D121  D(26,32,35,9)         179.0434         -DE/DX =    0.0                 !
 ! D122  D(26,32,35,27)          5.6811         -DE/DX =    0.0                 !
 ! D123  D(26,32,35,36)        -72.7527         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    5       0.003 Angstoms.
 Leave Link  103 at Fri Feb 25 04:29:14 2022, MaxMem=  1073741824 cpu:        15.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.047665    1.383709    0.414348
      2          6           0        2.670226    1.394911    1.108078
      3          6           0        3.916449    0.373262   -0.748878
      4          1           0        4.822606    1.088364    1.112407
      5          1           0        4.303034    2.366915    0.035692
      6          6           0        2.578131   -0.305187   -0.453219
      7          1           0        4.738390   -0.333663   -0.773583
      8          1           0        3.881614    0.888824   -1.704512
      9          7           0        1.746118    0.748600    0.149149
     10          1           0        2.307660    2.386342    1.346939
     11          1           0        2.673874    0.797930    2.012315
     12          1           0        1.543138    1.430558   -0.574185
     13          6           0        1.792872   -0.979172   -1.547962
     14          1           0        2.720073   -1.068352    0.311872
     15          8           0        0.583444   -0.952376   -1.544637
     16          8           0        2.437242   -1.645921   -2.480391
     17          1           0        3.391224   -1.595792   -2.391099
     18          6           0       -2.379436   -1.719393   -0.094460
     19          6           0       -3.829926   -1.521919   -0.496762
     20          6           0       -3.882859   -0.034008   -0.829783
     21          1           0       -4.490945   -1.751331    0.335049
     22          1           0       -4.112654   -2.142638   -1.339687
     23          6           0       -2.941422    0.589949    0.226172
     24          1           0       -4.881292    0.382654   -0.770100
     25          1           0       -3.500843    0.137721   -1.832456
     26          6           0       -2.112931    1.728118   -0.306675
     27          7           0       -2.038845   -0.492002    0.685787
     28          1           0       -1.737144   -1.764032   -0.966851
     29          1           0       -2.193389   -2.591290    0.518679
     30          1           0       -3.510929    0.970322    1.069443
     31          1           0       -2.227263   -0.675616    1.660334
     32          8           0       -0.893357    1.692093   -0.300771
     33          8           0       -2.707758    2.781719   -0.789892
     34          1           0       -3.666592    2.740786   -0.747288
     35         29           0       -0.086325    0.042889    0.596069
     36         17           0        0.587820   -1.458393    2.167363
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.542311   0.000000
     3  C    1.546388   2.458683   0.000000
     4  H    1.083997   2.174104   2.190176   0.000000
     5  H    1.084108   2.181941   2.177075   1.750418   0.000000
     6  C    2.400952   2.310079   1.529314   3.070966   3.217834
     7  H    2.199465   3.287235   1.084408   2.363516   2.852645
     8  H    2.182212   3.103908   1.086395   2.976628   2.321780
     9  N    2.402251   1.480283   2.378585   3.241617   3.028141
    10  H    2.214185   1.082333   3.321617   2.839842   2.387732
    11  H    2.187222   1.083534   3.057536   2.347602   3.003817
    12  H    2.692962   2.025242   2.604034   3.703592   2.977540
    13  C    3.810244   3.668865   2.641437   4.531176   4.472715
    14  H    2.790269   2.589226   2.152848   3.116556   3.792506
    15  O    4.614730   4.111120   3.674161   5.403238   5.229769
    16  O    4.489056   4.709357   3.043565   5.106316   5.090649
    17  H    4.144740   4.659225   2.617236   4.639838   4.735374
    18  C    7.155120   6.053434   6.666755   7.823645   7.833917
    19  C    8.445663   7.303107   7.978821   9.179831   9.030591
    20  C    8.151748   6.981407   7.810353   8.989824   8.574517
    21  H    9.096297   7.859948   8.739168   9.767824   9.715125
    22  H    9.061046   8.032015   8.434767   9.812798   9.646323
    23  C    7.036533   5.737274   6.930229   7.830323   7.461638
    24  H    9.062632   7.847142   8.797771   9.909969   9.430718
    25  H    7.973744   6.950494   7.499723   8.880076   8.328253
    26  C    6.212200   4.999114   6.195530   7.108076   6.456771
    27  N    6.374760   5.090591   6.186474   7.054010   6.986806
    28  H    6.729041   5.805959   6.048028   7.449147   7.386039
    29  H    7.400152   6.316007   6.908356   7.944592   8.186611
    30  H    7.598183   6.195841   7.669988   8.334481   8.004820
    31  H    6.720716   5.345790   6.682038   7.287832   7.385204
    32  O    5.002019   3.843474   5.007429   5.918935   5.250817
    33  O    7.002883   5.869262   7.048579   7.949376   7.071412
    34  H    7.918385   6.738622   7.944034   8.846211   8.016719
    35  Cu   4.349792   3.112666   4.235590   5.045515   4.998159
    36  Cl   4.808444   3.687797   4.789488   5.052951   5.742807
                    6          7          8          9         10
     6  C    0.000000
     7  H    2.184070   0.000000
     8  H    2.165748   1.759309   0.000000
     9  N    1.471584   3.313068   2.831266   0.000000
    10  H    3.249316   4.219418   3.745831   2.105287   0.000000
    11  H    2.702757   3.647459   3.909182   2.081959   1.760651
    12  H    2.024514   3.655389   2.653222   1.014633   2.277879
    13  C    1.506436   3.113266   2.806557   2.422306   4.469021
    14  H    1.089923   2.406571   3.040644   2.067941   3.629925
    15  O    2.364069   4.270937   3.780674   2.667215   4.741431
    16  O    2.434511   3.151269   3.018796   3.622963   5.560971
    17  H    2.466203   2.454422   2.623967   3.828238   5.568162
    18  C    5.167800   7.283193   6.971069   4.813577   6.395589
    19  C    6.522693   8.654745   8.169344   6.055140   7.506244
    20  C    6.477634   8.626639   7.867898   5.766816   6.994194
    21  H    7.258412   9.403163   9.012768   6.721992   8.022798
    22  H    6.994902   9.051732   8.557522   6.700828   8.303617
    23  C    5.632789   7.799493   7.097232   4.690857   5.660036
    24  H    7.497769   9.646316   8.827109   6.700858   7.757426
    25  H    6.249192   8.320360   7.421672   5.641856   6.993109
    26  C    5.114867   7.170044   6.212321   4.007429   4.765430
    27  N    4.759065   6.934388   6.532384   4.019082   5.254911
    28  H    4.584064   6.634444   6.257174   4.437554   6.240166
    29  H    5.379429   7.403809   7.345709   5.177947   6.761825
    30  H    6.404848   8.552683   7.896275   5.341596   5.994839
    31  H    5.262712   7.386556   7.147590   4.483283   5.480815
    32  O    4.007942   6.003650   5.041436   2.838914   3.666530
    33  O    6.130495   8.071617   6.916604   4.985217   5.465967
    34  H    6.954207   8.949673   7.830802   5.836937   6.340592
    35  Cu   2.884699   5.029474   4.663992   2.013855   3.433182
    36  Cl   3.486929   5.209742   5.599101   3.207127   4.291030
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.892882   0.000000
    13  C    4.075516   2.611017   0.000000
    14  H    2.525203   2.900831   2.080057   0.000000
    15  O    4.481671   2.746118   1.209728   2.832888   0.000000
    16  O    5.119845   3.727971   1.314987   2.865364   2.189339
    17  H    5.063058   3.984394   1.909406   2.834553   3.002350
    18  C    6.025890   5.053604   4.479815   5.156932   3.386737
    19  C    7.346875   6.131307   5.745907   6.615292   4.571680
    20  C    7.194470   5.625987   5.798538   6.780262   4.615440
    21  H    7.787592   6.881954   6.605173   7.243326   5.470008
    22  H    8.120334   6.733625   6.022646   7.111110   4.848925
    23  C    5.896195   4.632330   5.293697   5.899986   4.235471
    24  H    8.061937   6.512280   6.855954   7.813887   5.678517
    25  H    7.303785   5.356905   5.417731   6.689735   4.237046
    26  C    5.399673   3.677899   4.911772   5.617897   3.998504
    27  N    5.062936   4.256098   4.461952   4.808252   3.473203
    28  H    5.907297   4.595633   3.662609   4.688910   2.525421
    29  H    6.116209   5.597432   4.770765   5.148224   3.828070
    30  H    6.258635   5.334503   6.227490   6.599658   5.224373
    31  H    5.129948   4.862609   5.152358   5.142832   4.271828
    32  O    4.344540   2.465697   3.988354   4.588274   3.274349
    33  O    6.383553   4.465679   5.913936   6.745241   5.034394
    34  H    7.182730   5.374751   6.654691   7.511380   5.686653
    35  Cu   3.192889   2.439317   3.028673   3.031747   2.453928
    36  Cl   3.076793   4.095700   3.935155   2.853328   3.746334
                   16         17         18         19         20
    16  O    0.000000
    17  H    0.959462   0.000000
    18  C    5.375728   6.212112   0.000000
    19  C    6.574766   7.465853   1.518145   0.000000
    20  C    6.728035   7.601918   2.375185   1.525642   0.000000
    21  H    7.479144   8.341742   2.154988   1.086962   2.162360
    22  H    6.667014   7.596887   2.175723   1.084320   2.181543
    23  C    6.422977   7.192356   2.398269   2.402511   1.546179
    24  H    7.784674   8.658892   3.336821   2.192597   1.083530
    25  H    6.233944   7.128656   2.779758   2.155638   1.086637
    26  C    6.067392   6.759358   3.464302   3.680617   2.551740
    27  N    5.602818   6.338077   1.493746   2.380572   2.430453
    28  H    4.441875   5.325124   1.084249   2.158550   2.759686
    29  H    5.597400   6.375400   1.082016   2.202936   3.348485
    30  H    7.404511   8.136338   3.141578   2.960746   2.180383
    31  H    6.312266   6.987720   2.047420   2.817414   3.058324
    32  O    5.194802   5.791139   3.726826   4.357949   3.492335
    33  O    6.995199   7.676200   4.566336   4.457183   3.051356
    34  H    7.713860   8.445164   4.687872   4.273182   2.784431
    35  Cu   4.322624   4.868449   2.973353   4.202077   4.056186
    36  Cl   5.005712   5.353273   3.740130   5.159271   5.567651
                   21         22         23         24         25
    21  H    0.000000
    22  H    1.760956   0.000000
    23  C    2.809709   3.360168   0.000000
    24  H    2.434670   2.700432   2.190576   0.000000
    25  H    3.040871   2.411881   2.180691   1.759043   0.000000
    26  C    4.263019   4.477584   1.505242   3.112693   2.604549
    27  N    2.778799   3.335840   1.482063   3.311214   2.979185
    28  H    3.046068   2.434214   2.900831   3.812170   2.734333
    29  H    2.453165   2.708947   3.281066   4.210715   3.832072
    30  H    2.984486   3.982022   1.086336   2.367945   3.018997
    31  H    2.835101   3.834968   2.041690   3.751109   3.805668
    32  O    5.020366   5.113549   2.384735   4.223568   3.400165
    33  O    4.999379   5.150272   2.427106   3.237306   2.950704
    34  H    4.693626   4.939406   2.469736   2.652696   2.825068
    35  Cu   4.763196   4.973430   2.930474   4.997356   4.191141
    36  Cl   5.407129   5.904409   4.518792   6.475286   5.938292
                   26         27         28         29         30
    26  C    0.000000
    27  N    2.432982   0.000000
    28  H    3.573816   2.107201   0.000000
    29  H    4.398292   2.111592   1.760487   0.000000
    30  H    2.102940   2.110122   3.843110   3.837230   0.000000
    31  H    3.108076   1.009434   2.885648   2.230321   2.169346
    32  O    1.220120   2.656259   3.619453   4.550709   3.041402
    33  O    1.302841   3.652714   4.651587   5.553932   2.717236
    34  H    1.906174   3.892837   4.905544   5.674860   2.541512
    35  Cu   2.786050   2.026448   2.903943   3.374109   3.579403
    36  Cl   4.854768   3.166757   3.914354   3.425893   4.889154
                   31         32         33         34         35
    31  H    0.000000
    32  O    3.351311   0.000000
    33  O    4.264698   2.172229   0.000000
    34  H    4.420420   2.998328   0.960653   0.000000
    35  Cu   2.496503   2.043403   4.036581   4.679911   0.000000
    36  Cl   2.965554   4.267451   6.130640   6.650438   2.275365
                   36
    36  Cl   0.000000
 Stoichiometry    C10H18ClCuN2O4(1+,2)
 Framework group  C1[X(C10H18ClCuN2O4)]
 Deg. of freedom   102
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.81D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.047662    1.383331   -0.415554
      2          6           0       -2.670246    1.393970   -1.109338
      3          6           0       -3.916376    0.373907    0.748551
      4          1           0       -4.822616    1.087352   -1.113329
      5          1           0       -4.303050    2.366861   -0.037750
      6          6           0       -2.578047   -0.304759    0.453442
      7          1           0       -4.738294   -0.333022    0.773901
      8          1           0       -3.881527    0.890305    1.703733
      9          7           0       -1.746087    0.748527   -0.149874
     10          1           0       -2.307719    2.385204   -1.349078
     11          1           0       -2.673905    0.796199   -2.013053
     12          1           0       -1.543105    1.431124    0.572856
     13          6           0       -1.792730   -0.977761    1.548749
     14          1           0       -2.719989   -1.068596   -0.310976
     15          8           0       -0.583304   -0.950929    1.545361
     16          8           0       -2.437050   -1.643714    2.481782
     17          1           0       -3.391036   -1.593694    2.392477
     18          6           0        2.379553   -1.719121    0.095759
     19          6           0        3.830050   -1.521250    0.497841
     20          6           0        3.882947   -0.033047    0.829559
     21          1           0        4.491049   -1.751368   -0.333791
     22          1           0        4.112825   -2.141223    1.341299
     23          6           0        2.941456    0.589957   -0.226912
     24          1           0        4.881365    0.383595    0.769478
     25          1           0        3.500959    0.139547    1.832094
     26          6           0        2.112946    1.728565    0.304967
     27          7           0        2.038898   -0.492424   -0.685551
     28          1           0        1.737291   -1.763018    0.968209
     29          1           0        2.193514   -2.591561   -0.516612
     30          1           0        3.510924    0.969610   -1.070533
     31          1           0        2.227290   -0.676885   -1.659943
     32          8           0        0.893373    1.692497    0.299134
     33          8           0        2.707756    2.782607    0.787243
     34          1           0        3.666590    2.741667    0.744644
     35         29           0        0.086364    0.042484   -0.596237
     36         17           0       -0.587785   -1.460194   -2.166196
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5261224      0.2324168      0.2233896
 Leave Link  202 at Fri Feb 25 04:29:15 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.41975-102.75224 -39.82074 -34.88688 -34.87652
 Alpha  occ. eigenvalues --  -34.85000 -19.80315 -19.78892 -19.76119 -19.73457
 Alpha  occ. eigenvalues --  -14.88122 -14.87924 -10.79799 -10.78047 -10.68100
 Alpha  occ. eigenvalues --  -10.67046 -10.64038 -10.63918 -10.62202 -10.61650
 Alpha  occ. eigenvalues --  -10.60718 -10.60519  -9.82983  -7.48068  -7.47737
 Alpha  occ. eigenvalues --   -7.47719  -4.80177  -3.25564  -3.23547  -3.18120
 Alpha  occ. eigenvalues --   -1.32049  -1.29974  -1.22915  -1.20796  -1.11211
 Alpha  occ. eigenvalues --   -1.10809  -0.92205  -0.91065  -0.89822  -0.88732
 Alpha  occ. eigenvalues --   -0.87098  -0.79017  -0.77776  -0.75295  -0.74589
 Alpha  occ. eigenvalues --   -0.71376  -0.70781  -0.67440  -0.66365  -0.65101
 Alpha  occ. eigenvalues --   -0.63343  -0.62593  -0.59731  -0.58994  -0.58798
 Alpha  occ. eigenvalues --   -0.57391  -0.56840  -0.56476  -0.55433  -0.55048
 Alpha  occ. eigenvalues --   -0.54255  -0.54143  -0.53648  -0.53117  -0.51943
 Alpha  occ. eigenvalues --   -0.51629  -0.49106  -0.48083  -0.47317  -0.46327
 Alpha  occ. eigenvalues --   -0.45811  -0.45259  -0.44713  -0.43836  -0.43515
 Alpha  occ. eigenvalues --   -0.42865  -0.42644  -0.42058  -0.40923  -0.40732
 Alpha  occ. eigenvalues --   -0.39903  -0.38573  -0.34665  -0.34540  -0.34044
 Alpha virt. eigenvalues --   -0.00484   0.00272   0.01243   0.01932   0.02104
 Alpha virt. eigenvalues --    0.02205   0.02837   0.03191   0.03253   0.04651
 Alpha virt. eigenvalues --    0.04897   0.05235   0.05373   0.05640   0.06031
 Alpha virt. eigenvalues --    0.06370   0.06520   0.07683   0.08009   0.08210
 Alpha virt. eigenvalues --    0.08606   0.09236   0.09810   0.10030   0.10144
 Alpha virt. eigenvalues --    0.10751   0.11152   0.11517   0.11719   0.12367
 Alpha virt. eigenvalues --    0.12662   0.12982   0.13364   0.13525   0.13810
 Alpha virt. eigenvalues --    0.14138   0.14599   0.14848   0.15181   0.15748
 Alpha virt. eigenvalues --    0.16123   0.16387   0.16570   0.16865   0.17051
 Alpha virt. eigenvalues --    0.17414   0.17551   0.17980   0.18118   0.18291
 Alpha virt. eigenvalues --    0.18396   0.18583   0.18829   0.19291   0.19605
 Alpha virt. eigenvalues --    0.19843   0.19994   0.20149   0.20574   0.21094
 Alpha virt. eigenvalues --    0.21172   0.21297   0.21411   0.21896   0.22215
 Alpha virt. eigenvalues --    0.22586   0.22902   0.23391   0.23825   0.24242
 Alpha virt. eigenvalues --    0.24835   0.25333   0.25987   0.26312   0.26937
 Alpha virt. eigenvalues --    0.27428   0.27713   0.28053   0.28738   0.29063
 Alpha virt. eigenvalues --    0.29636   0.30013   0.30536   0.30895   0.31554
 Alpha virt. eigenvalues --    0.32011   0.32129   0.32741   0.33143   0.33754
 Alpha virt. eigenvalues --    0.34079   0.34129   0.34441   0.34689   0.35529
 Alpha virt. eigenvalues --    0.35851   0.36009   0.36549   0.37097   0.37855
 Alpha virt. eigenvalues --    0.38684   0.38846   0.39075   0.39244   0.40334
 Alpha virt. eigenvalues --    0.40841   0.41137   0.41429   0.42250   0.42696
 Alpha virt. eigenvalues --    0.42973   0.44049   0.44339   0.44956   0.45240
 Alpha virt. eigenvalues --    0.46495   0.46910   0.47265   0.47579   0.47929
 Alpha virt. eigenvalues --    0.48306   0.48955   0.49871   0.50373   0.50593
 Alpha virt. eigenvalues --    0.52009   0.53168   0.55122   0.56380   0.56917
 Alpha virt. eigenvalues --    0.58593   0.59554   0.61963   0.63004   0.65020
 Alpha virt. eigenvalues --    0.67301   0.71520   0.72763   0.74384   0.76200
 Alpha virt. eigenvalues --    0.76370   0.77714   0.77808   0.78647   0.80186
 Alpha virt. eigenvalues --    0.80255   0.81102   0.81404   0.82281   0.82990
 Alpha virt. eigenvalues --    0.83429   0.84269   0.84401   0.85038   0.85462
 Alpha virt. eigenvalues --    0.86703   0.86955   0.87506   0.88593   0.89582
 Alpha virt. eigenvalues --    0.90819   0.91462   0.94713   0.95445   0.98045
 Alpha virt. eigenvalues --    0.98626   0.99860   1.01043   1.01203   1.02933
 Alpha virt. eigenvalues --    1.03963   1.05954   1.06417   1.07975   1.08263
 Alpha virt. eigenvalues --    1.09548   1.10570   1.11543   1.11940   1.12350
 Alpha virt. eigenvalues --    1.12884   1.13470   1.14035   1.14521   1.16147
 Alpha virt. eigenvalues --    1.16706   1.18163   1.20013   1.20481   1.21497
 Alpha virt. eigenvalues --    1.22082   1.22204   1.24087   1.24795   1.25166
 Alpha virt. eigenvalues --    1.26214   1.27222   1.29287   1.30068   1.31523
 Alpha virt. eigenvalues --    1.31946   1.33200   1.33920   1.34113   1.37649
 Alpha virt. eigenvalues --    1.38533   1.40344   1.41082   1.41829   1.43117
 Alpha virt. eigenvalues --    1.43459   1.44648   1.46599   1.47350   1.48548
 Alpha virt. eigenvalues --    1.49218   1.49845   1.50996   1.52649   1.53502
 Alpha virt. eigenvalues --    1.54535   1.55603   1.58226   1.60835   1.61804
 Alpha virt. eigenvalues --    1.63502   1.65052   1.66136   1.67455   1.70540
 Alpha virt. eigenvalues --    1.70994   1.71694   1.74572   1.76426   1.77767
 Alpha virt. eigenvalues --    1.78692   1.80353   1.81246   1.81528   1.82481
 Alpha virt. eigenvalues --    1.84209   1.87329   1.88655   1.89307   1.90471
 Alpha virt. eigenvalues --    1.90844   1.91838   1.93428   1.93695   1.94640
 Alpha virt. eigenvalues --    1.96251   1.97341   1.99581   2.00677   2.00750
 Alpha virt. eigenvalues --    2.01796   2.03142   2.04298   2.06030   2.06681
 Alpha virt. eigenvalues --    2.07648   2.08168   2.10310   2.12051   2.12787
 Alpha virt. eigenvalues --    2.13432   2.15850   2.17737   2.18132   2.18467
 Alpha virt. eigenvalues --    2.20266   2.22389   2.22803   2.24270   2.25436
 Alpha virt. eigenvalues --    2.26590   2.28393   2.31880   2.32678   2.33644
 Alpha virt. eigenvalues --    2.35364   2.36416   2.37257   2.39786   2.41075
 Alpha virt. eigenvalues --    2.41899   2.42959   2.44247   2.45282   2.46389
 Alpha virt. eigenvalues --    2.46557   2.47799   2.48818   2.49097   2.50800
 Alpha virt. eigenvalues --    2.52377   2.52462   2.53677   2.55255   2.56412
 Alpha virt. eigenvalues --    2.57004   2.57471   2.57944   2.58638   2.59096
 Alpha virt. eigenvalues --    2.59925   2.60781   2.63025   2.63632   2.64731
 Alpha virt. eigenvalues --    2.65453   2.66589   2.67942   2.68279   2.68851
 Alpha virt. eigenvalues --    2.70737   2.71305   2.71676   2.72171   2.73444
 Alpha virt. eigenvalues --    2.74680   2.75491   2.76736   2.77183   2.77636
 Alpha virt. eigenvalues --    2.81637   2.82962   2.84943   2.85808   2.87320
 Alpha virt. eigenvalues --    2.87647   2.88456   2.89795   2.90856   2.92278
 Alpha virt. eigenvalues --    2.93206   2.94721   2.95918   2.97236   2.98348
 Alpha virt. eigenvalues --    2.99988   3.02610   3.03269   3.04647   3.05420
 Alpha virt. eigenvalues --    3.06605   3.09098   3.10150   3.12435   3.13699
 Alpha virt. eigenvalues --    3.14900   3.18821   3.20238   3.22954   3.23468
 Alpha virt. eigenvalues --    3.26310   3.36527   3.39092   3.42710   3.44693
 Alpha virt. eigenvalues --    3.46200   3.47725   3.48814   3.52731   3.54986
 Alpha virt. eigenvalues --    3.56459   3.57375   3.64083   3.65081   3.67185
 Alpha virt. eigenvalues --    3.68829   3.69140   3.70871   3.72388   3.74735
 Alpha virt. eigenvalues --    3.78015   3.98659   4.11189   4.25568   4.52381
 Alpha virt. eigenvalues --    4.53557   4.55735   4.59908   4.61524   4.62721
 Alpha virt. eigenvalues --    4.63333   4.67464   4.70512   4.76045   4.80669
 Alpha virt. eigenvalues --    4.88365   4.93846   4.96366   5.01553   5.03813
 Alpha virt. eigenvalues --    5.14529  41.48729
  Beta  occ. eigenvalues -- -325.41935-102.75147 -39.79248 -34.84945 -34.84627
  Beta  occ. eigenvalues --  -34.84195 -19.80312 -19.78892 -19.75940 -19.73455
  Beta  occ. eigenvalues --  -14.87901 -14.87699 -10.79802 -10.78047 -10.68104
  Beta  occ. eigenvalues --  -10.67055 -10.64046 -10.63924 -10.62200 -10.61644
  Beta  occ. eigenvalues --  -10.60712 -10.60510  -9.82907  -7.47812  -7.47692
  Beta  occ. eigenvalues --   -7.47676  -4.73789  -3.16014  -3.15081  -3.14525
  Beta  occ. eigenvalues --   -1.31941  -1.29972  -1.22661  -1.20788  -1.10912
  Beta  occ. eigenvalues --   -1.10493  -0.92068  -0.90923  -0.89788  -0.88707
  Beta  occ. eigenvalues --   -0.86487  -0.78879  -0.77746  -0.75114  -0.74551
  Beta  occ. eigenvalues --   -0.71343  -0.70727  -0.67295  -0.65276  -0.64963
  Beta  occ. eigenvalues --   -0.62305  -0.59954  -0.59634  -0.58759  -0.57370
  Beta  occ. eigenvalues --   -0.56756  -0.55769  -0.54903  -0.54596  -0.53641
  Beta  occ. eigenvalues --   -0.52878  -0.52748  -0.51001  -0.50800  -0.50308
  Beta  occ. eigenvalues --   -0.48910  -0.48040  -0.46787  -0.46173  -0.46017
  Beta  occ. eigenvalues --   -0.45170  -0.44668  -0.43830  -0.43495  -0.42862
  Beta  occ. eigenvalues --   -0.42771  -0.41890  -0.41253  -0.40751  -0.39180
  Beta  occ. eigenvalues --   -0.38705  -0.37729  -0.34407  -0.34183
  Beta virt. eigenvalues --   -0.03844  -0.00451   0.00289   0.01281   0.01940
  Beta virt. eigenvalues --    0.02110   0.02219   0.02877   0.03205   0.03287
  Beta virt. eigenvalues --    0.04675   0.04913   0.05249   0.05392   0.05647
  Beta virt. eigenvalues --    0.06062   0.06376   0.06526   0.07689   0.08036
  Beta virt. eigenvalues --    0.08253   0.08625   0.09265   0.09858   0.10054
  Beta virt. eigenvalues --    0.10166   0.10781   0.11161   0.11546   0.11731
  Beta virt. eigenvalues --    0.12383   0.12685   0.12989   0.13417   0.13541
  Beta virt. eigenvalues --    0.13886   0.14152   0.14622   0.14864   0.15229
  Beta virt. eigenvalues --    0.15767   0.16155   0.16479   0.16662   0.16890
  Beta virt. eigenvalues --    0.17065   0.17448   0.17581   0.17998   0.18205
  Beta virt. eigenvalues --    0.18304   0.18432   0.18595   0.18857   0.19322
  Beta virt. eigenvalues --    0.19622   0.19866   0.20016   0.20183   0.20604
  Beta virt. eigenvalues --    0.21118   0.21195   0.21342   0.21440   0.21935
  Beta virt. eigenvalues --    0.22234   0.22627   0.22948   0.23423   0.23845
  Beta virt. eigenvalues --    0.24288   0.24854   0.25360   0.26027   0.26344
  Beta virt. eigenvalues --    0.26978   0.27485   0.27772   0.28089   0.28788
  Beta virt. eigenvalues --    0.29131   0.29688   0.30079   0.30560   0.30917
  Beta virt. eigenvalues --    0.31596   0.32036   0.32161   0.32797   0.33165
  Beta virt. eigenvalues --    0.33812   0.34111   0.34181   0.34490   0.34725
  Beta virt. eigenvalues --    0.35569   0.35899   0.36061   0.36582   0.37152
  Beta virt. eigenvalues --    0.37881   0.38729   0.38971   0.39157   0.39298
  Beta virt. eigenvalues --    0.40363   0.40893   0.41207   0.41513   0.42301
  Beta virt. eigenvalues --    0.42771   0.43062   0.44073   0.44361   0.44989
  Beta virt. eigenvalues --    0.45284   0.46535   0.46948   0.47348   0.47621
  Beta virt. eigenvalues --    0.47960   0.48403   0.49046   0.49916   0.50430
  Beta virt. eigenvalues --    0.50677   0.52052   0.53227   0.55231   0.56463
  Beta virt. eigenvalues --    0.57035   0.58675   0.59685   0.62193   0.63168
  Beta virt. eigenvalues --    0.65352   0.67544   0.71838   0.72792   0.74536
  Beta virt. eigenvalues --    0.76222   0.76421   0.77800   0.77886   0.78679
  Beta virt. eigenvalues --    0.80265   0.80328   0.81162   0.81445   0.82363
  Beta virt. eigenvalues --    0.83019   0.83483   0.84330   0.84432   0.85084
  Beta virt. eigenvalues --    0.85529   0.86742   0.86992   0.87647   0.88748
  Beta virt. eigenvalues --    0.89684   0.90885   0.91569   0.94774   0.95515
  Beta virt. eigenvalues --    0.98207   0.98796   0.99957   1.01115   1.01296
  Beta virt. eigenvalues --    1.03069   1.04175   1.06070   1.06578   1.08152
  Beta virt. eigenvalues --    1.08452   1.09645   1.10648   1.11699   1.12163
  Beta virt. eigenvalues --    1.12569   1.13058   1.13542   1.14204   1.14594
  Beta virt. eigenvalues --    1.16297   1.16780   1.18215   1.20107   1.20553
  Beta virt. eigenvalues --    1.21525   1.22128   1.22244   1.24128   1.24848
  Beta virt. eigenvalues --    1.25215   1.26302   1.27254   1.29422   1.30106
  Beta virt. eigenvalues --    1.31694   1.31998   1.33249   1.34017   1.34135
  Beta virt. eigenvalues --    1.37728   1.38673   1.40412   1.41183   1.41906
  Beta virt. eigenvalues --    1.43276   1.43563   1.44786   1.46671   1.47536
  Beta virt. eigenvalues --    1.48654   1.49251   1.49916   1.51099   1.52802
  Beta virt. eigenvalues --    1.53541   1.54649   1.55678   1.58346   1.60912
  Beta virt. eigenvalues --    1.61922   1.63574   1.65159   1.66238   1.67515
  Beta virt. eigenvalues --    1.70709   1.71075   1.71784   1.74618   1.76534
  Beta virt. eigenvalues --    1.77878   1.78797   1.80454   1.81441   1.81761
  Beta virt. eigenvalues --    1.82561   1.84299   1.87397   1.88758   1.89478
  Beta virt. eigenvalues --    1.90563   1.90921   1.91963   1.93505   1.93825
  Beta virt. eigenvalues --    1.94717   1.96324   1.97438   1.99643   2.00732
  Beta virt. eigenvalues --    2.00913   2.01873   2.03268   2.04408   2.06172
  Beta virt. eigenvalues --    2.06762   2.07757   2.08304   2.10422   2.12221
  Beta virt. eigenvalues --    2.12858   2.13554   2.15935   2.17788   2.18191
  Beta virt. eigenvalues --    2.18777   2.20319   2.22528   2.22995   2.24409
  Beta virt. eigenvalues --    2.25504   2.26665   2.28738   2.31998   2.32734
  Beta virt. eigenvalues --    2.33834   2.35422   2.36586   2.37363   2.40023
  Beta virt. eigenvalues --    2.41182   2.42177   2.43322   2.44355   2.45442
  Beta virt. eigenvalues --    2.46663   2.47003   2.47988   2.49014   2.49289
  Beta virt. eigenvalues --    2.50973   2.52522   2.52813   2.54158   2.55370
  Beta virt. eigenvalues --    2.56617   2.57259   2.57785   2.58148   2.58783
  Beta virt. eigenvalues --    2.59430   2.60401   2.61025   2.63203   2.63881
  Beta virt. eigenvalues --    2.64825   2.65565   2.66880   2.68198   2.68849
  Beta virt. eigenvalues --    2.69030   2.71060   2.71424   2.71724   2.72454
  Beta virt. eigenvalues --    2.73789   2.75163   2.76371   2.76900   2.77344
  Beta virt. eigenvalues --    2.77765   2.81711   2.83144   2.85122   2.85972
  Beta virt. eigenvalues --    2.87657   2.87902   2.88704   2.89936   2.90942
  Beta virt. eigenvalues --    2.92391   2.93676   2.94909   2.96392   2.97808
  Beta virt. eigenvalues --    2.98498   3.00452   3.03153   3.03860   3.04865
  Beta virt. eigenvalues --    3.05717   3.06955   3.09197   3.10226   3.13314
  Beta virt. eigenvalues --    3.14100   3.15831   3.19042   3.20385   3.23032
  Beta virt. eigenvalues --    3.23656   3.26341   3.36696   3.39127   3.42726
  Beta virt. eigenvalues --    3.44704   3.46209   3.47735   3.48829   3.52752
  Beta virt. eigenvalues --    3.55013   3.56485   3.57386   3.64102   3.65091
  Beta virt. eigenvalues --    3.67205   3.68859   3.69156   3.70887   3.72492
  Beta virt. eigenvalues --    3.74832   3.78038   3.99197   4.12747   4.27213
  Beta virt. eigenvalues --    4.52409   4.53586   4.55860   4.60019   4.61675
  Beta virt. eigenvalues --    4.62737   4.63366   4.67497   4.70571   4.76098
  Beta virt. eigenvalues --    4.80702   4.88426   4.93892   4.96414   5.01621
  Beta virt. eigenvalues --    5.03861   5.14624  41.50568
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.357587   0.278912   0.060206   0.416191   0.402995   0.320982
     2  C    0.278912   5.532376   0.085762  -0.046078  -0.061570  -0.507149
     3  C    0.060206   0.085762   6.564019  -0.009567  -0.070517  -1.026807
     4  H    0.416191  -0.046078  -0.009567   0.523274  -0.036961  -0.013503
     5  H    0.402995  -0.061570  -0.070517  -0.036961   0.538543   0.014401
     6  C    0.320982  -0.507149  -1.026807  -0.013503   0.014401  10.536607
     7  H    0.002860   0.002537   0.386921  -0.012508   0.006445  -0.091624
     8  H   -0.040526  -0.009424   0.393372   0.009233  -0.013141   0.000991
     9  N   -0.181044   0.191224   0.045813   0.016350   0.026250  -1.551303
    10  H   -0.010008   0.374585   0.019362   0.011229  -0.021239   0.062009
    11  H   -0.060191   0.394833   0.019151  -0.019350   0.019704  -0.080899
    12  H   -0.009640  -0.042134   0.007388  -0.001049   0.011612  -0.287335
    13  C   -0.138433   0.179017   0.132436   0.005374   0.003836  -2.333364
    14  H    0.018551  -0.063929  -0.026275   0.000131   0.002427   0.563609
    15  O   -0.000357   0.012129   0.006963   0.000343  -0.000511  -0.111790
    16  O    0.009541  -0.010701  -0.031634  -0.000047   0.000466   0.076368
    17  H    0.006399   0.004882   0.000937   0.000447  -0.000116   0.000095
    18  C   -0.004245  -0.010831  -0.000780  -0.000009   0.000086  -0.027565
    19  C    0.000897   0.000227   0.000574  -0.000011  -0.000011   0.010622
    20  C   -0.001966   0.003667   0.003678  -0.000025   0.000047   0.012680
    21  H    0.000043   0.000186   0.000027   0.000000  -0.000004   0.001000
    22  H   -0.000022  -0.000177  -0.000111  -0.000002   0.000005  -0.000237
    23  C    0.007438  -0.033459  -0.023062  -0.000315   0.000169   0.035842
    24  H   -0.000030   0.000052   0.000067  -0.000001   0.000003  -0.000072
    25  H    0.000120  -0.000547  -0.000408  -0.000007  -0.000002   0.003456
    26  C    0.000106   0.021187   0.006321  -0.000009   0.000384  -0.023184
    27  N   -0.011876  -0.033176  -0.007938  -0.000224   0.000372  -0.045078
    28  H   -0.000924   0.002477   0.005805   0.000104  -0.000126  -0.008422
    29  H    0.000768  -0.000564  -0.001494  -0.000002   0.000021   0.003732
    30  H    0.000337  -0.000314  -0.000539   0.000008  -0.000027   0.001655
    31  H   -0.000355   0.001781   0.001130  -0.000040   0.000045   0.004245
    32  O    0.000953  -0.022930  -0.008260  -0.000288   0.000639   0.033692
    33  O    0.000081  -0.000360  -0.000303  -0.000015   0.000062   0.002733
    34  H    0.000063  -0.000361  -0.000310  -0.000009   0.000021   0.000854
    35  Cu  -0.113946  -0.157725  -0.200880  -0.013709   0.006129   0.488766
    36  Cl  -0.011366   0.034277   0.050681   0.002585  -0.000504  -0.151763
               7          8          9         10         11         12
     1  C    0.002860  -0.040526  -0.181044  -0.010008  -0.060191  -0.009640
     2  C    0.002537  -0.009424   0.191224   0.374585   0.394833  -0.042134
     3  C    0.386921   0.393372   0.045813   0.019362   0.019151   0.007388
     4  H   -0.012508   0.009233   0.016350   0.011229  -0.019350  -0.001049
     5  H    0.006445  -0.013141   0.026250  -0.021239   0.019704   0.011612
     6  C   -0.091624   0.000991  -1.551303   0.062009  -0.080899  -0.287335
     7  H    0.541434  -0.046821   0.034149  -0.003791   0.004890   0.002722
     8  H   -0.046821   0.533451   0.001017   0.005299  -0.003864  -0.003148
     9  N    0.034149   0.001017   8.428709  -0.050163   0.018247   0.458204
    10  H   -0.003791   0.005299  -0.050163   0.536597  -0.051375  -0.017426
    11  H    0.004890  -0.003864   0.018247  -0.051375   0.544280   0.017614
    12  H    0.002722  -0.003148   0.458204  -0.017426   0.017614   0.357230
    13  C    0.058753  -0.049335   0.774689  -0.023370   0.015403   0.100550
    14  H   -0.028076   0.013517  -0.122839   0.003820  -0.000250  -0.005400
    15  O   -0.004023   0.004269   0.000885   0.000530   0.000201  -0.005156
    16  O   -0.000443   0.002696  -0.014228   0.000157  -0.000046  -0.002575
    17  H   -0.006276  -0.005132   0.004594   0.000314  -0.000337   0.001090
    18  C   -0.000291  -0.000036  -0.055694  -0.000437  -0.000048   0.000434
    19  C    0.000125  -0.000137   0.017754  -0.000151  -0.000062  -0.000554
    20  C   -0.000063   0.000259  -0.029350   0.000675  -0.000169  -0.004959
    21  H    0.000007  -0.000003   0.001401   0.000002   0.000000   0.000143
    22  H   -0.000005   0.000005  -0.001144  -0.000015   0.000020  -0.000108
    23  C    0.000131  -0.000729   0.026329  -0.000715  -0.000191   0.001853
    24  H    0.000001   0.000005  -0.000517   0.000010  -0.000010  -0.000400
    25  H    0.000005  -0.000001   0.000648   0.000031   0.000052   0.000535
    26  C    0.000068  -0.000531   0.000529  -0.002100   0.001987  -0.000829
    27  N   -0.000717   0.000156  -0.066850  -0.000052   0.000948  -0.004459
    28  H   -0.000251   0.000013  -0.003347   0.000406  -0.000414  -0.000065
    29  H    0.000010  -0.000009   0.002203   0.000000   0.000085   0.000341
    30  H    0.000002  -0.000003   0.004285   0.000048   0.000025   0.000587
    31  H   -0.000021   0.000048  -0.001462   0.000159   0.000777   0.000531
    32  O   -0.000291  -0.000157   0.000294  -0.001614   0.001430   0.009591
    33  O   -0.000020   0.000015  -0.007456   0.000139   0.000202  -0.002860
    34  H   -0.000007  -0.000025  -0.001583  -0.000067   0.000076   0.000939
    35  Cu  -0.014282   0.009828  -0.657380  -0.004972  -0.004917  -0.002239
    36  Cl   0.001432  -0.000058   0.093719  -0.003763   0.002362   0.005610
              13         14         15         16         17         18
     1  C   -0.138433   0.018551  -0.000357   0.009541   0.006399  -0.004245
     2  C    0.179017  -0.063929   0.012129  -0.010701   0.004882  -0.010831
     3  C    0.132436  -0.026275   0.006963  -0.031634   0.000937  -0.000780
     4  H    0.005374   0.000131   0.000343  -0.000047   0.000447  -0.000009
     5  H    0.003836   0.002427  -0.000511   0.000466  -0.000116   0.000086
     6  C   -2.333364   0.563609  -0.111790   0.076368   0.000095  -0.027565
     7  H    0.058753  -0.028076  -0.004023  -0.000443  -0.006276  -0.000291
     8  H   -0.049335   0.013517   0.004269   0.002696  -0.005132  -0.000036
     9  N    0.774689  -0.122839   0.000885  -0.014228   0.004594  -0.055694
    10  H   -0.023370   0.003820   0.000530   0.000157   0.000314  -0.000437
    11  H    0.015403  -0.000250   0.000201  -0.000046  -0.000337  -0.000048
    12  H    0.100550  -0.005400  -0.005156  -0.002575   0.001090   0.000434
    13  C    6.768318  -0.227033   0.383115   0.161363  -0.013285   0.033033
    14  H   -0.227033   0.534170   0.014200   0.001149  -0.006028   0.002949
    15  O    0.383115   0.014200   8.199077  -0.070376   0.012124  -0.019202
    16  O    0.161363   0.001149  -0.070376   8.092503   0.204232  -0.001374
    17  H   -0.013285  -0.006028   0.012124   0.204232   0.357143   0.000552
    18  C    0.033033   0.002949  -0.019202  -0.001374   0.000552   5.671910
    19  C   -0.009277  -0.001282   0.000092   0.000917  -0.000243   0.111823
    20  C   -0.010894   0.001098   0.005844   0.000242   0.000222  -0.067625
    21  H   -0.000937  -0.000014  -0.000368  -0.000002  -0.000017  -0.057534
    22  H    0.000922   0.000149   0.000916   0.000068  -0.000013  -0.023194
    23  C   -0.016329   0.003433   0.001947   0.000109  -0.001093  -0.571044
    24  H    0.000297  -0.000033   0.000226   0.000010   0.000001   0.032612
    25  H   -0.003242   0.000236  -0.000812  -0.000025  -0.000046  -0.025090
    26  C    0.018403  -0.001679  -0.008800   0.000851   0.000800   0.278232
    27  N    0.054394   0.004622  -0.012659   0.000589   0.001309   0.251538
    28  H   -0.004145  -0.000467  -0.002582  -0.004466   0.001559   0.422707
    29  H   -0.002066   0.000547   0.000277  -0.000202  -0.000025   0.356722
    30  H   -0.001159   0.000227  -0.000232  -0.000010  -0.000040  -0.021296
    31  H   -0.005488   0.000755   0.000500   0.000073   0.000017  -0.022346
    32  O   -0.008616   0.002902  -0.009559   0.000509   0.000298   0.009328
    33  O   -0.000776   0.000393   0.000296   0.000004   0.000020  -0.000175
    34  H   -0.000321   0.000141  -0.000122   0.000015   0.000009   0.001486
    35  Cu  -0.327539   0.086357   0.096347  -0.010730  -0.006029  -0.273935
    36  Cl   0.042018  -0.015434  -0.015088  -0.000566  -0.000175   0.011199
              19         20         21         22         23         24
     1  C    0.000897  -0.001966   0.000043  -0.000022   0.007438  -0.000030
     2  C    0.000227   0.003667   0.000186  -0.000177  -0.033459   0.000052
     3  C    0.000574   0.003678   0.000027  -0.000111  -0.023062   0.000067
     4  H   -0.000011  -0.000025   0.000000  -0.000002  -0.000315  -0.000001
     5  H   -0.000011   0.000047  -0.000004   0.000005   0.000169   0.000003
     6  C    0.010622   0.012680   0.001000  -0.000237   0.035842  -0.000072
     7  H    0.000125  -0.000063   0.000007  -0.000005   0.000131   0.000001
     8  H   -0.000137   0.000259  -0.000003   0.000005  -0.000729   0.000005
     9  N    0.017754  -0.029350   0.001401  -0.001144   0.026329  -0.000517
    10  H   -0.000151   0.000675   0.000002  -0.000015  -0.000715   0.000010
    11  H   -0.000062  -0.000169   0.000000   0.000020  -0.000191  -0.000010
    12  H   -0.000554  -0.004959   0.000143  -0.000108   0.001853  -0.000400
    13  C   -0.009277  -0.010894  -0.000937   0.000922  -0.016329   0.000297
    14  H   -0.001282   0.001098  -0.000014   0.000149   0.003433  -0.000033
    15  O    0.000092   0.005844  -0.000368   0.000916   0.001947   0.000226
    16  O    0.000917   0.000242  -0.000002   0.000068   0.000109   0.000010
    17  H   -0.000243   0.000222  -0.000017  -0.000013  -0.001093   0.000001
    18  C    0.111823  -0.067625  -0.057534  -0.023194  -0.571044   0.032612
    19  C    5.603372   0.146023   0.358454   0.400364   0.422446  -0.027553
    20  C    0.146023   6.030268  -0.015185  -0.018356  -1.073936   0.396158
    21  H    0.358454  -0.015185   0.558919  -0.040254  -0.026963  -0.016584
    22  H    0.400364  -0.018356  -0.040254   0.504395   0.015486   0.000160
    23  C    0.422446  -1.073936  -0.026963   0.015486   9.347694  -0.081141
    24  H   -0.027553   0.396158  -0.016584   0.000160  -0.081141   0.532175
    25  H   -0.072528   0.423713   0.019619  -0.015509  -0.051577  -0.048500
    26  C   -0.215826   0.352324  -0.015604   0.007481  -1.634686   0.041280
    27  N   -0.291634   0.167165   0.018960   0.008614  -0.597008   0.020301
    28  H   -0.124806   0.082589   0.017958  -0.009414  -0.176835  -0.000836
    29  H    0.002884  -0.001201  -0.011893   0.001048   0.056650  -0.000650
    30  H    0.014978  -0.064115   0.012585  -0.002201   0.544954  -0.024450
    31  H   -0.046441   0.036542   0.002102  -0.000614  -0.144678   0.000945
    32  O   -0.004045  -0.001998   0.000106  -0.000091  -0.104888  -0.002194
    33  O    0.008513   0.001576  -0.000261   0.000550  -0.094575   0.004094
    34  H    0.008423  -0.006410  -0.000150   0.000659   0.046411  -0.004310
    35  Cu   0.032281  -0.141537   0.034071  -0.023799   0.441135  -0.005436
    36  Cl  -0.001869   0.017958  -0.001669   0.000065  -0.089502   0.000966
              25         26         27         28         29         30
     1  C    0.000120   0.000106  -0.011876  -0.000924   0.000768   0.000337
     2  C   -0.000547   0.021187  -0.033176   0.002477  -0.000564  -0.000314
     3  C   -0.000408   0.006321  -0.007938   0.005805  -0.001494  -0.000539
     4  H   -0.000007  -0.000009  -0.000224   0.000104  -0.000002   0.000008
     5  H   -0.000002   0.000384   0.000372  -0.000126   0.000021  -0.000027
     6  C    0.003456  -0.023184  -0.045078  -0.008422   0.003732   0.001655
     7  H    0.000005   0.000068  -0.000717  -0.000251   0.000010   0.000002
     8  H   -0.000001  -0.000531   0.000156   0.000013  -0.000009  -0.000003
     9  N    0.000648   0.000529  -0.066850  -0.003347   0.002203   0.004285
    10  H    0.000031  -0.002100  -0.000052   0.000406   0.000000   0.000048
    11  H    0.000052   0.001987   0.000948  -0.000414   0.000085   0.000025
    12  H    0.000535  -0.000829  -0.004459  -0.000065   0.000341   0.000587
    13  C   -0.003242   0.018403   0.054394  -0.004145  -0.002066  -0.001159
    14  H    0.000236  -0.001679   0.004622  -0.000467   0.000547   0.000227
    15  O   -0.000812  -0.008800  -0.012659  -0.002582   0.000277  -0.000232
    16  O   -0.000025   0.000851   0.000589  -0.004466  -0.000202  -0.000010
    17  H   -0.000046   0.000800   0.001309   0.001559  -0.000025  -0.000040
    18  C   -0.025090   0.278232   0.251538   0.422707   0.356722  -0.021296
    19  C   -0.072528  -0.215826  -0.291634  -0.124806   0.002884   0.014978
    20  C    0.423713   0.352324   0.167165   0.082589  -0.001201  -0.064115
    21  H    0.019619  -0.015604   0.018960   0.017958  -0.011893   0.012585
    22  H   -0.015509   0.007481   0.008614  -0.009414   0.001048  -0.002201
    23  C   -0.051577  -1.634686  -0.597008  -0.176835   0.056650   0.544954
    24  H   -0.048500   0.041280   0.020301  -0.000836  -0.000650  -0.024450
    25  H    0.557804  -0.051878   0.011226   0.012530   0.000020   0.015359
    26  C   -0.051878   6.266709   0.303267   0.047537   0.000641  -0.169056
    27  N    0.011226   0.303267   7.672474   0.013589  -0.053384  -0.082346
    28  H    0.012530   0.047537   0.013589   0.578531  -0.045394   0.000815
    29  H    0.000020   0.000641  -0.053384  -0.045394   0.526176  -0.000051
    30  H    0.015359  -0.169056  -0.082346   0.000815  -0.000051   0.495110
    31  H    0.000806   0.036277   0.339853   0.009607  -0.005340  -0.012518
    32  O    0.004304   0.310263   0.014797   0.001614  -0.000802   0.005011
    33  O   -0.002451   0.356498   0.011172  -0.000990   0.000157  -0.001235
    34  H   -0.001767  -0.050261   0.002116  -0.001609   0.000478  -0.004357
    35  Cu   0.035784  -0.557878  -0.407504   0.025895  -0.003263   0.062245
    36  Cl  -0.001872   0.003275   0.059366   0.010359  -0.007615  -0.008939
              31         32         33         34         35         36
     1  C   -0.000355   0.000953   0.000081   0.000063  -0.113946  -0.011366
     2  C    0.001781  -0.022930  -0.000360  -0.000361  -0.157725   0.034277
     3  C    0.001130  -0.008260  -0.000303  -0.000310  -0.200880   0.050681
     4  H   -0.000040  -0.000288  -0.000015  -0.000009  -0.013709   0.002585
     5  H    0.000045   0.000639   0.000062   0.000021   0.006129  -0.000504
     6  C    0.004245   0.033692   0.002733   0.000854   0.488766  -0.151763
     7  H   -0.000021  -0.000291  -0.000020  -0.000007  -0.014282   0.001432
     8  H    0.000048  -0.000157   0.000015  -0.000025   0.009828  -0.000058
     9  N   -0.001462   0.000294  -0.007456  -0.001583  -0.657380   0.093719
    10  H    0.000159  -0.001614   0.000139  -0.000067  -0.004972  -0.003763
    11  H    0.000777   0.001430   0.000202   0.000076  -0.004917   0.002362
    12  H    0.000531   0.009591  -0.002860   0.000939  -0.002239   0.005610
    13  C   -0.005488  -0.008616  -0.000776  -0.000321  -0.327539   0.042018
    14  H    0.000755   0.002902   0.000393   0.000141   0.086357  -0.015434
    15  O    0.000500  -0.009559   0.000296  -0.000122   0.096347  -0.015088
    16  O    0.000073   0.000509   0.000004   0.000015  -0.010730  -0.000566
    17  H    0.000017   0.000298   0.000020   0.000009  -0.006029  -0.000175
    18  C   -0.022346   0.009328  -0.000175   0.001486  -0.273935   0.011199
    19  C   -0.046441  -0.004045   0.008513   0.008423   0.032281  -0.001869
    20  C    0.036542  -0.001998   0.001576  -0.006410  -0.141537   0.017958
    21  H    0.002102   0.000106  -0.000261  -0.000150   0.034071  -0.001669
    22  H   -0.000614  -0.000091   0.000550   0.000659  -0.023799   0.000065
    23  C   -0.144678  -0.104888  -0.094575   0.046411   0.441135  -0.089502
    24  H    0.000945  -0.002194   0.004094  -0.004310  -0.005436   0.000966
    25  H    0.000806   0.004304  -0.002451  -0.001767   0.035784  -0.001872
    26  C    0.036277   0.310263   0.356498  -0.050261  -0.557878   0.003275
    27  N    0.339853   0.014797   0.011172   0.002116  -0.407504   0.059366
    28  H    0.009607   0.001614  -0.000990  -0.001609   0.025895   0.010359
    29  H   -0.005340  -0.000802   0.000157   0.000478  -0.003263  -0.007615
    30  H   -0.012518   0.005011  -0.001235  -0.004357   0.062245  -0.008939
    31  H    0.335039  -0.001422   0.000521   0.000542   0.028392   0.011276
    32  O   -0.001422   8.087212  -0.063995   0.004300   0.180120   0.009366
    33  O    0.000521  -0.063995   7.982217   0.219586  -0.034498  -0.000196
    34  H    0.000542   0.004300   0.219586   0.338675  -0.010628  -0.000222
    35  Cu   0.028392   0.180120  -0.034498  -0.010628  30.420852  -0.040095
    36  Cl   0.011276   0.009366  -0.000196  -0.000222  -0.040095  17.534739
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.003107   0.007487   0.001779   0.000162  -0.001204  -0.004229
     2  C    0.007487  -0.011309  -0.015742  -0.000697  -0.000182   0.027403
     3  C    0.001779  -0.015742  -0.026448  -0.000677   0.002813   0.040982
     4  H    0.000162  -0.000697  -0.000677   0.000196   0.000089   0.001496
     5  H   -0.001204  -0.000182   0.002813   0.000089   0.000189  -0.003611
     6  C   -0.004229   0.027403   0.040982   0.001496  -0.003611  -0.091206
     7  H   -0.000462  -0.000694   0.001469  -0.000043   0.000218  -0.002169
     8  H    0.000592   0.000000  -0.002633  -0.000041  -0.000116   0.003977
     9  N   -0.000668  -0.019007  -0.019030  -0.000328   0.001432   0.045394
    10  H   -0.000153   0.000630  -0.000207   0.000017  -0.000091  -0.000427
    11  H   -0.000411  -0.001438   0.001065   0.000040   0.000265  -0.001520
    12  H   -0.001225   0.000147   0.003057  -0.000028   0.000208  -0.003995
    13  C    0.004810  -0.008909  -0.018372  -0.000504   0.000457   0.065014
    14  H   -0.002170   0.002379   0.008570   0.000122  -0.000004  -0.017531
    15  O   -0.000189  -0.000154   0.001757   0.000009   0.000025  -0.004167
    16  O    0.000004  -0.000178   0.000068  -0.000016   0.000029  -0.000037
    17  H    0.000206  -0.000047  -0.001083  -0.000005  -0.000024   0.002414
    18  C    0.000122   0.000306   0.000079  -0.000014   0.000009   0.002216
    19  C    0.000035  -0.000304  -0.000415   0.000004  -0.000005   0.000538
    20  C   -0.000070   0.000435   0.000321  -0.000007   0.000015  -0.001893
    21  H   -0.000003   0.000007   0.000014   0.000000   0.000000  -0.000080
    22  H    0.000003  -0.000007  -0.000020   0.000000   0.000000   0.000096
    23  C   -0.000796   0.001249   0.002567   0.000075  -0.000126  -0.008581
    24  H    0.000000  -0.000003  -0.000007   0.000000   0.000000   0.000007
    25  H   -0.000014   0.000048   0.000112   0.000001  -0.000001  -0.000368
    26  C    0.000802  -0.001640  -0.002037  -0.000048   0.000060   0.010989
    27  N    0.001103  -0.001888  -0.004109   0.000013  -0.000028   0.012569
    28  H   -0.000011   0.000015   0.000104  -0.000009   0.000014  -0.000679
    29  H   -0.000056   0.000099   0.000298   0.000000  -0.000001  -0.000363
    30  H   -0.000012   0.000005   0.000079   0.000003  -0.000004  -0.000239
    31  H    0.000014   0.000043   0.000026  -0.000002   0.000005  -0.000110
    32  O   -0.001222   0.003177   0.004884  -0.000044   0.000055  -0.009044
    33  O   -0.000037   0.000132   0.000108  -0.000001   0.000001  -0.000386
    34  H   -0.000003   0.000003   0.000016   0.000000  -0.000002   0.000000
    35  Cu  -0.005573   0.012883   0.025050   0.000465  -0.000322  -0.076864
    36  Cl   0.000401   0.000180   0.000182  -0.000127   0.000094   0.002560
               7          8          9         10         11         12
     1  C   -0.000462   0.000592  -0.000668  -0.000153  -0.000411  -0.001225
     2  C   -0.000694   0.000000  -0.019007   0.000630  -0.001438   0.000147
     3  C    0.001469  -0.002633  -0.019030  -0.000207   0.001065   0.003057
     4  H   -0.000043  -0.000041  -0.000328   0.000017   0.000040  -0.000028
     5  H    0.000218  -0.000116   0.001432  -0.000091   0.000265   0.000208
     6  C   -0.002169   0.003977   0.045394  -0.000427  -0.001520  -0.003995
     7  H    0.000972  -0.000233   0.000692  -0.000031   0.000136   0.000126
     8  H   -0.000233  -0.000047  -0.001130   0.000047  -0.000113  -0.000167
     9  N    0.000692  -0.001130   0.112975   0.000679  -0.001145  -0.003454
    10  H   -0.000031   0.000047   0.000679   0.000016  -0.000220  -0.000056
    11  H    0.000136  -0.000113  -0.001145  -0.000220   0.002512   0.000402
    12  H    0.000126  -0.000167  -0.003454  -0.000056   0.000402  -0.001396
    13  C   -0.000374  -0.000545  -0.031847   0.000643  -0.000380  -0.000462
    14  H    0.000627  -0.000027   0.005606  -0.000165   0.000570   0.000328
    15  O   -0.000003  -0.000037  -0.001207  -0.000061   0.000108   0.000523
    16  O    0.000042  -0.000109   0.000178  -0.000008   0.000027   0.000092
    17  H   -0.000067   0.000038  -0.000491   0.000009  -0.000028  -0.000048
    18  C    0.000029  -0.000033  -0.002210   0.000034   0.000007   0.000203
    19  C   -0.000008   0.000017   0.000284   0.000024  -0.000052  -0.000254
    20  C    0.000015  -0.000040  -0.000511  -0.000104   0.000079   0.000576
    21  H    0.000000   0.000000   0.000084  -0.000001   0.000001  -0.000003
    22  H    0.000000   0.000001  -0.000015   0.000002  -0.000002  -0.000008
    23  C   -0.000053   0.000208   0.016099   0.000047  -0.000129  -0.001944
    24  H    0.000000   0.000000  -0.000064  -0.000002   0.000000   0.000011
    25  H   -0.000001   0.000004   0.000319  -0.000003   0.000001  -0.000011
    26  C    0.000025  -0.000098  -0.011686   0.000263   0.000020   0.000531
    27  N   -0.000018   0.000036   0.000243   0.000355  -0.000765  -0.000922
    28  H    0.000020  -0.000038  -0.000962  -0.000024   0.000041   0.000272
    29  H    0.000003   0.000002   0.000244   0.000002   0.000025  -0.000013
    30  H   -0.000001   0.000004   0.000649   0.000014  -0.000012  -0.000061
    31  H    0.000003  -0.000006  -0.000479  -0.000024   0.000026   0.000074
    32  O    0.000057  -0.000107  -0.009761  -0.000290   0.000639   0.001871
    33  O    0.000001  -0.000004   0.000118  -0.000025   0.000018   0.000142
    34  H    0.000000   0.000002   0.000094   0.000008  -0.000001  -0.000042
    35  Cu   0.000480   0.000297   0.020660  -0.000647   0.001370   0.001590
    36  Cl  -0.000061  -0.000101  -0.016369  -0.000201   0.000553   0.000694
              13         14         15         16         17         18
     1  C    0.004810  -0.002170  -0.000189   0.000004   0.000206   0.000122
     2  C   -0.008909   0.002379  -0.000154  -0.000178  -0.000047   0.000306
     3  C   -0.018372   0.008570   0.001757   0.000068  -0.001083   0.000079
     4  H   -0.000504   0.000122   0.000009  -0.000016  -0.000005  -0.000014
     5  H    0.000457  -0.000004   0.000025   0.000029  -0.000024   0.000009
     6  C    0.065014  -0.017531  -0.004167  -0.000037   0.002414   0.002216
     7  H   -0.000374   0.000627  -0.000003   0.000042  -0.000067   0.000029
     8  H   -0.000545  -0.000027  -0.000037  -0.000109   0.000038  -0.000033
     9  N   -0.031847   0.005606  -0.001207   0.000178  -0.000491  -0.002210
    10  H    0.000643  -0.000165  -0.000061  -0.000008   0.000009   0.000034
    11  H   -0.000380   0.000570   0.000108   0.000027  -0.000028   0.000007
    12  H   -0.000462   0.000328   0.000523   0.000092  -0.000048   0.000203
    13  C   -0.053519   0.007275   0.003307  -0.000110  -0.000925  -0.004146
    14  H    0.007275  -0.000137   0.000108   0.000270  -0.000092   0.000112
    15  O    0.003307   0.000108   0.000176   0.000020   0.000129   0.001460
    16  O   -0.000110   0.000270   0.000020  -0.000291  -0.000016   0.000093
    17  H   -0.000925  -0.000092   0.000129  -0.000016   0.000005  -0.000051
    18  C   -0.004146   0.000112   0.001460   0.000093  -0.000051  -0.014103
    19  C    0.000861   0.000034  -0.000445  -0.000022   0.000023   0.002422
    20  C   -0.000098  -0.000055   0.000471   0.000016  -0.000032   0.004398
    21  H    0.000121  -0.000010  -0.000013  -0.000001   0.000001   0.000526
    22  H   -0.000101   0.000002   0.000017   0.000001   0.000000  -0.000509
    23  C    0.012502  -0.001096  -0.002902  -0.000121   0.000141   0.006243
    24  H   -0.000043   0.000004  -0.000009   0.000000  -0.000001   0.000179
    25  H    0.000425  -0.000030  -0.000084  -0.000005   0.000005   0.000704
    26  C   -0.011008   0.000838   0.002136   0.000122  -0.000074  -0.010920
    27  N   -0.007458   0.000424  -0.001831  -0.000034  -0.000031  -0.018950
    28  H   -0.001045   0.000140   0.000378   0.000024  -0.000056   0.001185
    29  H    0.000346  -0.000094   0.000149   0.000020   0.000002  -0.000045
    30  H    0.000373  -0.000032  -0.000046  -0.000002   0.000003   0.000069
    31  H   -0.000110   0.000025   0.000028   0.000001  -0.000004   0.000519
    32  O   -0.000013  -0.000230   0.002424   0.000079  -0.000042   0.002889
    33  O    0.000110  -0.000014   0.000037   0.000000  -0.000001   0.000380
    34  H    0.000032  -0.000007   0.000012   0.000001   0.000000  -0.000294
    35  Cu   0.051739  -0.005567  -0.004312  -0.000104   0.000104   0.021696
    36  Cl  -0.006357   0.001223   0.001067   0.000021  -0.000039  -0.000243
              19         20         21         22         23         24
     1  C    0.000035  -0.000070  -0.000003   0.000003  -0.000796   0.000000
     2  C   -0.000304   0.000435   0.000007  -0.000007   0.001249  -0.000003
     3  C   -0.000415   0.000321   0.000014  -0.000020   0.002567  -0.000007
     4  H    0.000004  -0.000007   0.000000   0.000000   0.000075   0.000000
     5  H   -0.000005   0.000015   0.000000   0.000000  -0.000126   0.000000
     6  C    0.000538  -0.001893  -0.000080   0.000096  -0.008581   0.000007
     7  H   -0.000008   0.000015   0.000000   0.000000  -0.000053   0.000000
     8  H    0.000017  -0.000040   0.000000   0.000001   0.000208   0.000000
     9  N    0.000284  -0.000511   0.000084  -0.000015   0.016099  -0.000064
    10  H    0.000024  -0.000104  -0.000001   0.000002   0.000047  -0.000002
    11  H   -0.000052   0.000079   0.000001  -0.000002  -0.000129   0.000000
    12  H   -0.000254   0.000576  -0.000003  -0.000008  -0.001944   0.000011
    13  C    0.000861  -0.000098   0.000121  -0.000101   0.012502  -0.000043
    14  H    0.000034  -0.000055  -0.000010   0.000002  -0.001096   0.000004
    15  O   -0.000445   0.000471  -0.000013   0.000017  -0.002902  -0.000009
    16  O   -0.000022   0.000016  -0.000001   0.000001  -0.000121   0.000000
    17  H    0.000023  -0.000032   0.000001   0.000000   0.000141  -0.000001
    18  C    0.002422   0.004398   0.000526  -0.000509   0.006243   0.000179
    19  C    0.008417  -0.007795   0.000123  -0.000923   0.011398  -0.000617
    20  C   -0.007795  -0.001318  -0.000041   0.000692   0.002370   0.000296
    21  H    0.000123  -0.000041  -0.000265   0.000084  -0.001281   0.000010
    22  H   -0.000923   0.000692   0.000084   0.000728   0.000425   0.000012
    23  C    0.011398   0.002370  -0.001281   0.000425  -0.106081   0.001143
    24  H   -0.000617   0.000296   0.000010   0.000012   0.001143  -0.000034
    25  H   -0.000487   0.001441  -0.000134   0.000201  -0.006064   0.000190
    26  C    0.001666  -0.005785   0.001172  -0.000874   0.103249  -0.001493
    27  N    0.002389  -0.007270   0.000307   0.000276   0.060487  -0.000107
    28  H   -0.003251   0.001431   0.000026   0.000108   0.000267  -0.000010
    29  H    0.000163   0.001216  -0.000032   0.000034  -0.003086   0.000095
    30  H    0.000804  -0.000055  -0.000073   0.000060  -0.006276   0.000118
    31  H   -0.000558  -0.000151  -0.000031   0.000048   0.001662  -0.000026
    32  O   -0.003801   0.009269  -0.000112  -0.000066  -0.038373   0.000217
    33  O   -0.000738   0.002928  -0.000033  -0.000013  -0.010127   0.000177
    34  H    0.000306  -0.000875   0.000010  -0.000005   0.000798  -0.000046
    35  Cu  -0.008346   0.001116  -0.000548   0.000399  -0.037471   0.000014
    36  Cl  -0.000737   0.001392  -0.000029  -0.000010  -0.000597  -0.000001
              25         26         27         28         29         30
     1  C   -0.000014   0.000802   0.001103  -0.000011  -0.000056  -0.000012
     2  C    0.000048  -0.001640  -0.001888   0.000015   0.000099   0.000005
     3  C    0.000112  -0.002037  -0.004109   0.000104   0.000298   0.000079
     4  H    0.000001  -0.000048   0.000013  -0.000009   0.000000   0.000003
     5  H   -0.000001   0.000060  -0.000028   0.000014  -0.000001  -0.000004
     6  C   -0.000368   0.010989   0.012569  -0.000679  -0.000363  -0.000239
     7  H   -0.000001   0.000025  -0.000018   0.000020   0.000003  -0.000001
     8  H    0.000004  -0.000098   0.000036  -0.000038   0.000002   0.000004
     9  N    0.000319  -0.011686   0.000243  -0.000962   0.000244   0.000649
    10  H   -0.000003   0.000263   0.000355  -0.000024   0.000002   0.000014
    11  H    0.000001   0.000020  -0.000765   0.000041   0.000025  -0.000012
    12  H   -0.000011   0.000531  -0.000922   0.000272  -0.000013  -0.000061
    13  C    0.000425  -0.011008  -0.007458  -0.001045   0.000346   0.000373
    14  H   -0.000030   0.000838   0.000424   0.000140  -0.000094  -0.000032
    15  O   -0.000084   0.002136  -0.001831   0.000378   0.000149  -0.000046
    16  O   -0.000005   0.000122  -0.000034   0.000024   0.000020  -0.000002
    17  H    0.000005  -0.000074  -0.000031  -0.000056   0.000002   0.000003
    18  C    0.000704  -0.010920  -0.018950   0.001185  -0.000045   0.000069
    19  C   -0.000487   0.001666   0.002389  -0.003251   0.000163   0.000804
    20  C    0.001441  -0.005785  -0.007270   0.001431   0.001216  -0.000055
    21  H   -0.000134   0.001172   0.000307   0.000026  -0.000032  -0.000073
    22  H    0.000201  -0.000874   0.000276   0.000108   0.000034   0.000060
    23  C   -0.006064   0.103249   0.060487   0.000267  -0.003086  -0.006276
    24  H    0.000190  -0.001493  -0.000107  -0.000010   0.000095   0.000118
    25  H   -0.000258   0.004221   0.001429   0.000271  -0.000082  -0.000338
    26  C    0.004221  -0.089638  -0.041214  -0.001802   0.001206   0.006508
    27  N    0.001429  -0.041214   0.135718  -0.005906   0.002062   0.002568
    28  H    0.000271  -0.001802  -0.005906   0.003115   0.000666   0.000129
    29  H   -0.000082   0.001206   0.002062   0.000666  -0.000875  -0.000258
    30  H   -0.000338   0.006508   0.002568   0.000129  -0.000258  -0.000443
    31  H    0.000027  -0.000850  -0.004370   0.000006   0.000327   0.000139
    32  O   -0.000362   0.010971  -0.020085   0.002227  -0.000130  -0.001409
    33  O   -0.000109   0.003359   0.000468   0.000194   0.000004  -0.000570
    34  H   -0.000020   0.000999   0.000292   0.000011  -0.000051  -0.000020
    35  Cu  -0.000942   0.032424  -0.005563   0.005057  -0.002040  -0.001570
    36  Cl   0.000058  -0.002403  -0.016949   0.000165   0.000749   0.000031
              31         32         33         34         35         36
     1  C    0.000014  -0.001222  -0.000037  -0.000003  -0.005573   0.000401
     2  C    0.000043   0.003177   0.000132   0.000003   0.012883   0.000180
     3  C    0.000026   0.004884   0.000108   0.000016   0.025050   0.000182
     4  H   -0.000002  -0.000044  -0.000001   0.000000   0.000465  -0.000127
     5  H    0.000005   0.000055   0.000001  -0.000002  -0.000322   0.000094
     6  C   -0.000110  -0.009044  -0.000386   0.000000  -0.076864   0.002560
     7  H    0.000003   0.000057   0.000001   0.000000   0.000480  -0.000061
     8  H   -0.000006  -0.000107  -0.000004   0.000002   0.000297  -0.000101
     9  N   -0.000479  -0.009761   0.000118   0.000094   0.020660  -0.016369
    10  H   -0.000024  -0.000290  -0.000025   0.000008  -0.000647  -0.000201
    11  H    0.000026   0.000639   0.000018  -0.000001   0.001370   0.000553
    12  H    0.000074   0.001871   0.000142  -0.000042   0.001590   0.000694
    13  C   -0.000110  -0.000013   0.000110   0.000032   0.051739  -0.006357
    14  H    0.000025  -0.000230  -0.000014  -0.000007  -0.005567   0.001223
    15  O    0.000028   0.002424   0.000037   0.000012  -0.004312   0.001067
    16  O    0.000001   0.000079   0.000000   0.000001  -0.000104   0.000021
    17  H   -0.000004  -0.000042  -0.000001   0.000000   0.000104  -0.000039
    18  C    0.000519   0.002889   0.000380  -0.000294   0.021696  -0.000243
    19  C   -0.000558  -0.003801  -0.000738   0.000306  -0.008346  -0.000737
    20  C   -0.000151   0.009269   0.002928  -0.000875   0.001116   0.001392
    21  H   -0.000031  -0.000112  -0.000033   0.000010  -0.000548  -0.000029
    22  H    0.000048  -0.000066  -0.000013  -0.000005   0.000399  -0.000010
    23  C    0.001662  -0.038373  -0.010127   0.000798  -0.037471  -0.000597
    24  H   -0.000026   0.000217   0.000177  -0.000046   0.000014  -0.000001
    25  H    0.000027  -0.000362  -0.000109  -0.000020  -0.000942   0.000058
    26  C   -0.000850   0.010971   0.003359   0.000999   0.032424  -0.002403
    27  N   -0.004370  -0.020085   0.000468   0.000292  -0.005563  -0.016949
    28  H    0.000006   0.002227   0.000194   0.000011   0.005057   0.000165
    29  H    0.000327  -0.000130   0.000004  -0.000051  -0.002040   0.000749
    30  H    0.000139  -0.001409  -0.000570  -0.000020  -0.001570   0.000031
    31  H   -0.003264   0.001173   0.000126   0.000010   0.001550   0.000443
    32  O    0.001173   0.089069   0.001686  -0.000468  -0.022093   0.005426
    33  O    0.000126   0.001686   0.002998  -0.001203  -0.000439   0.000116
    34  H    0.000010  -0.000468  -0.001203   0.001244   0.000375   0.000028
    35  Cu   0.001550  -0.022093  -0.000439   0.000375   0.726669   0.005303
    36  Cl   0.000443   0.005426   0.000116   0.000028   0.005303   0.105590
 Mulliken charges and spin densities:
               1          2
     1  C   -0.300102   0.002120
     2  C   -0.118682  -0.005566
     3  C   -0.381729   0.004619
     4  H    0.168459   0.000100
     5  H    0.170064   0.000256
     6  C    0.085758  -0.011843
     7  H    0.167019   0.000696
     8  H    0.198906  -0.000400
     9  N   -0.402934   0.085389
    10  H    0.175886   0.000049
    11  H    0.179834   0.001688
    12  H    0.413364  -0.003244
    13  C    0.443686   0.001690
    14  H    0.243356   0.001397
    15  O   -0.478642  -0.001114
    16  O   -0.404438   0.000054
    17  H    0.441811  -0.000078
    18  C   -0.001861  -0.005639
    19  C   -0.344342   0.000747
    20  C   -0.244941   0.002377
    21  H    0.161861  -0.000204
    22  H    0.194360   0.000636
    23  C   -0.229300  -0.004173
    24  H    0.183352   0.000012
    25  H    0.190015   0.000146
    26  C    0.677900  -0.000008
    27  N   -0.341922   0.083241
    28  H    0.151000   0.002072
    29  H    0.181193   0.000586
    30  H    0.234658   0.000137
    31  H    0.428760  -0.003710
    32  O   -0.445578   0.028460
    33  O   -0.378661  -0.000593
    34  H    0.457725   0.001207
    35  Cu   0.064724   0.736840
    36  Cl  -0.540557   0.082053
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.038421   0.002476
     2  C    0.237038  -0.003828
     3  C   -0.015805   0.004915
     6  C    0.329114  -0.010447
     9  N    0.010430   0.082146
    13  C    0.443686   0.001690
    15  O   -0.478642  -0.001114
    16  O    0.037372  -0.000025
    18  C    0.330331  -0.002980
    19  C    0.011879   0.001178
    20  C    0.128427   0.002535
    23  C    0.005357  -0.004036
    26  C    0.677900  -0.000008
    27  N    0.086838   0.079530
    32  O   -0.445578   0.028460
    33  O    0.079064   0.000614
    35  Cu   0.064724   0.736840
    36  Cl  -0.540557   0.082053
 APT charges:
               1
     1  C    0.077839
     2  C    0.368723
     3  C    0.049833
     4  H   -0.021219
     5  H   -0.024187
     6  C    0.165371
     7  H   -0.008857
     8  H   -0.022630
     9  N   -0.726277
    10  H   -0.003433
    11  H    0.003832
    12  H    0.215226
    13  C    1.609674
    14  H    0.058252
    15  O   -1.158609
    16  O   -0.988124
    17  H    0.443139
    18  C    0.346681
    19  C    0.079579
    20  C    0.084139
    21  H   -0.028248
    22  H   -0.001935
    23  C    0.152807
    24  H    0.001756
    25  H   -0.011741
    26  C    1.668536
    27  N   -0.736727
    28  H    0.013945
    29  H    0.010935
    30  H    0.024515
    31  H    0.230779
    32  O   -1.220236
    33  O   -0.997019
    34  H    0.458946
    35  Cu   1.778762
    36  Cl  -0.894024
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.032433
     2  C    0.369121
     3  C    0.018345
     6  C    0.223623
     9  N   -0.511051
    13  C    1.609674
    15  O   -1.158609
    16  O   -0.544985
    18  C    0.371561
    19  C    0.049396
    20  C    0.074153
    23  C    0.177322
    26  C    1.668536
    27  N   -0.505949
    32  O   -1.220236
    33  O   -0.538074
    35  Cu   1.778762
    36  Cl  -0.894024
 Electronic spatial extent (au):  <R**2>=           5536.7203
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              4.0555    Y=              5.6970    Z=              3.0117  Tot=              7.6140
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -31.6051   YY=           -114.7502   ZZ=           -126.3903
   XY=              4.0761   XZ=            -10.9214   YZ=             -8.4846
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             59.3101   YY=            -23.8350   ZZ=            -35.4751
   XY=              4.0761   XZ=            -10.9214   YZ=             -8.4846
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             53.6255  YYY=             23.2512  ZZZ=             13.6809  XYY=             24.0764
  XXY=             36.1873  XXZ=             39.3181  XZZ=              6.0644  YZZ=             29.2187
  YYZ=              4.9771  XYZ=             17.3351
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -3382.9520 YYYY=          -1366.7822 ZZZZ=          -1220.5869 XXXY=            287.8614
 XXXZ=           -107.5890 YYYX=             52.8419 YYYZ=            -38.3799 ZZZX=            -67.7557
 ZZZY=            -40.1733 XXYY=           -760.9252 XXZZ=           -819.1705 YYZZ=           -448.4968
 XXYZ=            -38.3342 YYXZ=            -14.7810 ZZXY=              4.6094
 N-N= 2.164615519516D+03 E-N=-1.119209902857D+04  KE= 2.892817162870D+03
  Exact polarizability: 231.336   1.112 196.542   4.595   2.803 187.467
 Approx polarizability: 195.528   4.572 174.414   2.019   3.106 170.816
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00288       3.23229       1.15336       1.07818
     2  C(13)             -0.00142      -1.59691      -0.56982      -0.53267
     3  C(13)              0.00198       2.23001       0.79572       0.74385
     4  H(1)               0.00014       0.63432       0.22634       0.21159
     5  H(1)              -0.00005      -0.23503      -0.08386      -0.07840
     6  C(13)             -0.00233      -2.61740      -0.93395      -0.87307
     7  H(1)               0.00017       0.76542       0.27312       0.25532
     8  H(1)              -0.00004      -0.16193      -0.05778      -0.05401
     9  N(14)              0.07659      24.74620       8.83006       8.25444
    10  H(1)               0.00004       0.15842       0.05653       0.05284
    11  H(1)               0.00048       2.16589       0.77284       0.72246
    12  H(1)              -0.00122      -5.46002      -1.94827      -1.82127
    13  C(13)             -0.00011      -0.12493      -0.04458      -0.04167
    14  H(1)               0.00041       1.81381       0.64721       0.60502
    15  O(17)             -0.00036       0.22003       0.07851       0.07339
    16  O(17)             -0.00005       0.03036       0.01083       0.01013
    17  H(1)               0.00000       0.00691       0.00247       0.00231
    18  C(13)             -0.00185      -2.08094      -0.74253      -0.69413
    19  C(13)              0.00250       2.80769       1.00186       0.93655
    20  C(13)              0.00057       0.63999       0.22836       0.21348
    21  H(1)              -0.00005      -0.21023      -0.07502      -0.07013
    22  H(1)               0.00022       1.00226       0.35763       0.33432
    23  C(13)             -0.00199      -2.23302      -0.79680      -0.74486
    24  H(1)               0.00000      -0.00698      -0.00249      -0.00233
    25  H(1)               0.00006       0.25403       0.09064       0.08473
    26  C(13)             -0.00251      -2.81770      -1.00543      -0.93988
    27  N(14)              0.07406      23.93000       8.53882       7.98219
    28  H(1)               0.00080       3.57368       1.27518       1.19205
    29  H(1)               0.00010       0.44386       0.15838       0.14805
    30  H(1)               0.00016       0.72117       0.25733       0.24056
    31  H(1)              -0.00168      -7.51550      -2.68172      -2.50690
    32  O(17)              0.06392     -38.74608     -13.82556     -12.92430
    33  O(17)              0.00507      -3.07545      -1.09740      -1.02586
    34  H(1)               0.00048       2.12397       0.75788       0.70848
    35  Cu(63)            -0.00441      -5.23552      -1.86816      -1.74638
    36  Cl(35)             0.05210      22.84195       8.15058       7.61926
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.006235     -0.002920     -0.003316
     2   Atom        0.005997     -0.002030     -0.003966
     3   Atom        0.005015     -0.002983     -0.002032
     4   Atom        0.002260     -0.001214     -0.001046
     5   Atom        0.001646     -0.000252     -0.001394
     6   Atom        0.007350     -0.004386     -0.002964
     7   Atom        0.002045     -0.001032     -0.001013
     8   Atom        0.001624     -0.001528     -0.000096
     9   Atom        0.093909     -0.050121     -0.043788
    10   Atom        0.000887      0.001701     -0.002589
    11   Atom        0.004423     -0.003762     -0.000661
    12   Atom        0.001774     -0.000310     -0.001464
    13   Atom        0.000232     -0.002571      0.002339
    14   Atom        0.006850     -0.001831     -0.005019
    15   Atom       -0.007877     -0.002965      0.010842
    16   Atom        0.000114     -0.000699      0.000585
    17   Atom        0.000469     -0.000701      0.000232
    18   Atom        0.003371      0.001354     -0.004725
    19   Atom        0.004161     -0.001969     -0.002192
    20   Atom        0.003498     -0.002700     -0.000798
    21   Atom        0.002448     -0.000876     -0.001572
    22   Atom        0.000982     -0.000452     -0.000530
    23   Atom        0.006976     -0.000035     -0.006941
    24   Atom        0.002154     -0.001214     -0.000940
    25   Atom        0.001691     -0.002006      0.000315
    26   Atom        0.010306      0.001517     -0.011823
    27   Atom        0.146520     -0.065941     -0.080579
    28   Atom       -0.001093      0.001069      0.000025
    29   Atom        0.000149      0.003818     -0.003967
    30   Atom        0.004934     -0.001762     -0.003172
    31   Atom        0.007877     -0.011830      0.003953
    32   Atom       -0.058566      0.096924     -0.038358
    33   Atom        0.004473      0.000799     -0.005271
    34   Atom        0.001059      0.000118     -0.001178
    35   Atom        2.603537     -0.459253     -2.144285
    36   Atom       -0.182231      0.039828      0.142404
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.002336     -0.001157      0.000030
     2   Atom       -0.005986      0.003531     -0.001809
     3   Atom       -0.000663     -0.002925      0.000154
     4   Atom       -0.000664      0.000566      0.000037
     5   Atom       -0.001739     -0.000395      0.000321
     6   Atom        0.002372     -0.005797     -0.001676
     7   Atom        0.000462     -0.001004     -0.000116
     8   Atom       -0.000615     -0.002145      0.000484
     9   Atom       -0.074370     -0.080292      0.034517
    10   Atom       -0.004885      0.001809     -0.002361
    11   Atom       -0.002675      0.005271     -0.001291
    12   Atom       -0.008190     -0.006899      0.014687
    13   Atom        0.002695     -0.005696     -0.004085
    14   Atom        0.005228     -0.001679     -0.000359
    15   Atom        0.003809     -0.006801     -0.012294
    16   Atom        0.001161     -0.002130     -0.001643
    17   Atom        0.000875     -0.001551     -0.000840
    18   Atom       -0.007364      0.002894     -0.002537
    19   Atom       -0.002776      0.002746     -0.000946
    20   Atom        0.000315      0.003363      0.000399
    21   Atom       -0.001784      0.000203     -0.000103
    22   Atom       -0.001308      0.001243     -0.000831
    23   Atom        0.004294      0.002273      0.003130
    24   Atom        0.000338      0.001068      0.000096
    25   Atom        0.000022      0.002815      0.000193
    26   Atom        0.002997      0.002065      0.008049
    27   Atom       -0.061236     -0.014366      0.004083
    28   Atom       -0.004890      0.004437     -0.006060
    29   Atom       -0.004839      0.000471     -0.000450
    30   Atom        0.003028     -0.001555     -0.000423
    31   Atom       -0.007127     -0.011954      0.006326
    32   Atom        0.083355      0.040114      0.083323
    33   Atom        0.005166      0.003252      0.004398
    34   Atom        0.001863      0.000881      0.000839
    35   Atom       -0.859690      0.217585      2.431625
    36   Atom        0.136727      0.158840      0.332091
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0037    -0.497    -0.177    -0.166  0.2426  0.6988  0.6730
     1 C(13)  Bbb    -0.0032    -0.432    -0.154    -0.144 -0.0779 -0.6774  0.7315
              Bcc     0.0069     0.929     0.331     0.310  0.9670 -0.2299 -0.1099
 
              Baa    -0.0052    -0.704    -0.251    -0.235  0.5221  0.7875 -0.3274
     2 C(13)  Bbb    -0.0050    -0.677    -0.242    -0.226 -0.0629  0.4184  0.9061
              Bcc     0.0103     1.381     0.493     0.461  0.8506 -0.4525  0.2680
 
              Baa    -0.0031    -0.422    -0.151    -0.141  0.3165  0.5786  0.7517
     3 C(13)  Bbb    -0.0030    -0.399    -0.142    -0.133 -0.1399  0.8123 -0.5663
              Bcc     0.0061     0.821     0.293     0.274  0.9382 -0.0740 -0.3380
 
              Baa    -0.0014    -0.750    -0.268    -0.250  0.2257  0.8670 -0.4442
     4 H(1)   Bbb    -0.0011    -0.567    -0.202    -0.189 -0.0568  0.4669  0.8825
              Bcc     0.0025     1.317     0.470     0.439  0.9725 -0.1739  0.1547
 
              Baa    -0.0015    -0.791    -0.282    -0.264 -0.0812 -0.3575  0.9304
     5 H(1)   Bbb    -0.0013    -0.670    -0.239    -0.224  0.5164  0.7833  0.3460
              Bcc     0.0027     1.462     0.522     0.488  0.8525 -0.5086 -0.1210
 
              Baa    -0.0059    -0.789    -0.282    -0.263  0.2740  0.4915  0.8266
     6 C(13)  Bbb    -0.0046    -0.620    -0.221    -0.207 -0.3563  0.8503 -0.3875
              Bcc     0.0105     1.409     0.503     0.470  0.8933  0.1883 -0.4081
 
              Baa    -0.0013    -0.701    -0.250    -0.234  0.2968 -0.0933  0.9504
     7 H(1)   Bbb    -0.0011    -0.585    -0.209    -0.195 -0.1036  0.9862  0.1292
              Bcc     0.0024     1.286     0.459     0.429  0.9493  0.1368 -0.2831
 
              Baa    -0.0017    -0.896    -0.320    -0.299 -0.0912  0.9112 -0.4018
     8 H(1)   Bbb    -0.0015    -0.813    -0.290    -0.271  0.5706  0.3785  0.7288
              Bcc     0.0032     1.709     0.610     0.570  0.8162 -0.1628 -0.5544
 
              Baa    -0.0818    -3.155    -1.126    -1.052  0.2176  0.9061 -0.3629
     9 N(14)  Bbb    -0.0806    -3.110    -1.110    -1.037  0.4841  0.2226  0.8462
              Bcc     0.1625     6.265     2.236     2.090  0.8475 -0.3599 -0.3902
 
              Baa    -0.0038    -2.035    -0.726    -0.679  0.4538  0.6589  0.5999
    10 H(1)   Bbb    -0.0033    -1.755    -0.626    -0.585 -0.6179 -0.2525  0.7446
              Bcc     0.0071     3.790     1.352     1.264 -0.6421  0.7086 -0.2925
 
              Baa    -0.0046    -2.471    -0.882    -0.824  0.4088  0.8754 -0.2580
    11 H(1)   Bbb    -0.0038    -2.036    -0.727    -0.679 -0.3871  0.4224  0.8196
              Bcc     0.0084     4.507     1.608     1.503  0.8264 -0.2352  0.5116
 
              Baa    -0.0156    -8.335    -2.974    -2.780 -0.0519 -0.7056  0.7067
    12 H(1)   Bbb    -0.0044    -2.368    -0.845    -0.790  0.8617  0.3260  0.3889
              Bcc     0.0201    10.703     3.819     3.570 -0.5048  0.6291  0.5911
 
              Baa    -0.0051    -0.678    -0.242    -0.226  0.3440  0.6842  0.6430
    13 C(13)  Bbb    -0.0041    -0.544    -0.194    -0.181  0.7396 -0.6194  0.2633
              Bcc     0.0091     1.222     0.436     0.408 -0.5784 -0.3850  0.7192
 
              Baa    -0.0054    -2.855    -1.019    -0.952  0.2411 -0.2626  0.9343
    14 H(1)   Bbb    -0.0041    -2.212    -0.789    -0.738 -0.3616  0.8691  0.3376
              Bcc     0.0095     5.067     1.808     1.690  0.9006  0.4193 -0.1146
 
              Baa    -0.0103     0.742     0.265     0.248  0.5330  0.6450  0.5476
    15 O(17)  Bbb    -0.0099     0.720     0.257     0.240  0.8027 -0.5901 -0.0864
              Bcc     0.0202    -1.462    -0.522    -0.488 -0.2674 -0.4856  0.8322
 
              Baa    -0.0019     0.141     0.050     0.047  0.4414  0.5363  0.7194
    16 O(17)  Bbb    -0.0015     0.109     0.039     0.036 -0.6790  0.7238 -0.1230
              Bcc     0.0035    -0.250    -0.089    -0.083 -0.5866 -0.4342  0.6836
 
              Baa    -0.0012    -0.649    -0.231    -0.216  0.4763  0.4364  0.7634
    17 H(1)   Bbb    -0.0012    -0.623    -0.222    -0.208 -0.5561  0.8220 -0.1229
              Bcc     0.0024     1.272     0.454     0.424  0.6811  0.3660 -0.6341
 
              Baa    -0.0057    -0.763    -0.272    -0.254 -0.1723  0.1696  0.9703
    18 C(13)  Bbb    -0.0051    -0.680    -0.243    -0.227  0.6600  0.7511 -0.0140
              Bcc     0.0108     1.443     0.515     0.481  0.7312 -0.6380  0.2413
 
              Baa    -0.0032    -0.435    -0.155    -0.145 -0.4301 -0.3071  0.8489
    19 C(13)  Bbb    -0.0030    -0.401    -0.143    -0.134  0.1858  0.8901  0.4161
              Bcc     0.0062     0.836     0.298     0.279  0.8835 -0.3367  0.3258
 
              Baa    -0.0029    -0.387    -0.138    -0.129  0.2625  0.7777 -0.5712
    20 C(13)  Bbb    -0.0025    -0.333    -0.119    -0.111 -0.4071  0.6259  0.6652
              Bcc     0.0054     0.720     0.257     0.240  0.8748  0.0580  0.4809
 
              Baa    -0.0017    -0.883    -0.315    -0.295  0.3836  0.9038  0.1895
    21 H(1)   Bbb    -0.0016    -0.843    -0.301    -0.281 -0.1182 -0.1555  0.9807
              Bcc     0.0032     1.726     0.616     0.576  0.9159 -0.3986  0.0472
 
              Baa    -0.0013    -0.706    -0.252    -0.235  0.0118  0.6995  0.7146
    22 H(1)   Bbb    -0.0012    -0.625    -0.223    -0.208  0.6421  0.5425 -0.5416
              Bcc     0.0025     1.331     0.475     0.444  0.7665 -0.4652  0.4427
 
              Baa    -0.0082    -1.097    -0.391    -0.366 -0.0454 -0.3376  0.9402
    23 C(13)  Bbb    -0.0015    -0.207    -0.074    -0.069 -0.4901  0.8276  0.2735
              Bcc     0.0097     1.304     0.465     0.435  0.8705  0.4484  0.2030
 
              Baa    -0.0013    -0.681    -0.243    -0.227 -0.3104  0.3005  0.9019
    24 H(1)   Bbb    -0.0012    -0.664    -0.237    -0.221  0.0045  0.9492 -0.3147
              Bcc     0.0025     1.345     0.480     0.449  0.9506  0.0936  0.2960
 
              Baa    -0.0021    -1.121    -0.400    -0.374  0.3285  0.8310 -0.4490
    25 H(1)   Bbb    -0.0018    -0.962    -0.343    -0.321 -0.5238  0.5558  0.6455
              Bcc     0.0039     2.083     0.743     0.695  0.7860  0.0232  0.6178
 
              Baa    -0.0156    -2.096    -0.748    -0.699 -0.0235 -0.4216  0.9065
    26 C(13)  Bbb     0.0034     0.460     0.164     0.154 -0.4619  0.8087  0.3642
              Bcc     0.0122     1.636     0.584     0.546  0.8866  0.4102  0.2137
 
              Baa    -0.0824    -3.177    -1.134    -1.060  0.2357  0.9394 -0.2491
    27 N(14)  Bbb    -0.0814    -3.141    -1.121    -1.048  0.1216  0.2258  0.9665
              Bcc     0.1638     6.318     2.254     2.107  0.9642 -0.2581 -0.0610
 
              Baa    -0.0055    -2.954    -1.054    -0.985  0.0427  0.6923  0.7203
    28 H(1)   Bbb    -0.0049    -2.604    -0.929    -0.868  0.8664  0.3334 -0.3718
              Bcc     0.0104     5.558     1.983     1.854 -0.4976  0.6399 -0.5856
 
              Baa    -0.0040    -2.147    -0.766    -0.716 -0.1607 -0.0426  0.9861
    29 H(1)   Bbb    -0.0032    -1.692    -0.604    -0.564  0.8073  0.5691  0.1562
              Bcc     0.0072     3.839     1.370     1.281 -0.5678  0.8212 -0.0570
 
              Baa    -0.0035    -1.861    -0.664    -0.621  0.2478 -0.2027  0.9474
    30 H(1)   Bbb    -0.0029    -1.537    -0.549    -0.513 -0.2996  0.9139  0.2739
              Bcc     0.0064     3.398     1.213     1.134  0.9213  0.3517 -0.1657
 
              Baa    -0.0146    -7.798    -2.783    -2.601  0.1981  0.9597 -0.1994
    31 H(1)   Bbb    -0.0062    -3.305    -1.179    -1.102  0.6538  0.0222  0.7564
              Bcc     0.0208    11.104     3.962     3.704  0.7303 -0.2802 -0.6230
 
              Baa    -0.0954     6.907     2.464     2.304  0.9287 -0.3256 -0.1774
    32 O(17)  Bbb    -0.0780     5.646     2.015     1.883  0.0185 -0.4371  0.8992
              Bcc     0.1735   -12.553    -4.479    -4.187  0.3703  0.8384  0.3999
 
              Baa    -0.0076     0.550     0.196     0.184 -0.0553 -0.4360  0.8982
    33 O(17)  Bbb    -0.0023     0.167     0.060     0.056 -0.6640  0.6879  0.2930
              Bcc     0.0099    -0.718    -0.256    -0.239  0.7457  0.5802  0.3276
 
              Baa    -0.0016    -0.849    -0.303    -0.283  0.0470 -0.4809  0.8755
    34 H(1)   Bbb    -0.0013    -0.684    -0.244    -0.228  0.6589 -0.6438 -0.3890
              Bcc     0.0029     1.533     0.547     0.511  0.7507  0.5952  0.2866
 
              Baa    -3.9456  -558.629  -199.333  -186.339 -0.1036 -0.5860  0.8036
    35 Cu(63) Bbb     1.0690   151.355    54.007    50.487  0.3325  0.7411  0.5833
              Bcc     2.8766   407.275   145.326   135.852  0.9374 -0.3276 -0.1180
 
              Baa    -0.2474   -12.949    -4.621    -4.319  0.9437 -0.3073 -0.1228
    36 Cl(35) Bbb    -0.2449   -12.815    -4.573    -4.275  0.1464  0.7205 -0.6779
              Bcc     0.4923    25.764     9.193     8.594  0.2967  0.6217  0.7249
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Feb 25 04:29:18 2022, MaxMem=  1073741824 cpu:         8.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        = 1.59557192D+00 2.24135899D+00 1.18489100D+00
 Polarizability= 2.31335589D+02 1.11191227D+00 1.96541646D+02
                 4.59452308D+00 2.80342770D+00 1.87466667D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -12.4706   -3.6287   -0.0083   -0.0065   -0.0056    7.1844
 Low frequencies ---   26.3859   34.7025   48.0908
 Diagonal vibrational polarizability:
      151.0457690     338.1030079     411.9559404
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     24.1248                34.4506                47.8187
 Red. masses --      5.0598                 4.8753                 5.5835
 Frc consts  --      0.0017                 0.0034                 0.0075
 IR Inten    --      0.1842                12.8623                10.6156
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.09  -0.07    -0.04  -0.08   0.06    -0.05  -0.12  -0.09
     2   6    -0.05  -0.10  -0.09    -0.05  -0.03   0.03    -0.03  -0.07  -0.04
     3   6     0.01   0.00   0.00     0.03  -0.07   0.06    -0.03  -0.04  -0.02
     4   1    -0.03  -0.17  -0.04    -0.03  -0.12   0.07     0.00  -0.23  -0.10
     5   1    -0.07  -0.07  -0.14    -0.07  -0.09   0.06    -0.14  -0.12  -0.16
     6   6     0.03   0.01   0.03     0.04  -0.03   0.03    -0.01  -0.02   0.02
     7   1     0.03  -0.02   0.07     0.05  -0.10   0.09    -0.01  -0.06   0.03
     8   1     0.02   0.07  -0.04     0.04  -0.06   0.06    -0.04   0.02  -0.06
     9   7    -0.01  -0.01  -0.06     0.00   0.00   0.01    -0.03  -0.02   0.00
    10   1    -0.08  -0.10  -0.15    -0.09  -0.01   0.04    -0.06  -0.06  -0.04
    11   1    -0.04  -0.15  -0.05    -0.04  -0.02   0.03     0.03  -0.08  -0.03
    12   1    -0.02   0.05  -0.11    -0.01   0.00   0.01    -0.05   0.01  -0.03
    13   6     0.06   0.10   0.06     0.09   0.00   0.01     0.01   0.04   0.05
    14   1     0.03  -0.04   0.08     0.05  -0.03   0.03     0.02  -0.05   0.05
    15   8     0.06   0.10   0.01     0.09   0.05  -0.01     0.01  -0.02  -0.02
    16   8     0.10   0.19   0.15     0.13  -0.04   0.02     0.03   0.15   0.15
    17   1     0.09   0.19   0.19     0.13  -0.08   0.04     0.03   0.19   0.20
    18   6     0.00  -0.03  -0.19    -0.09  -0.05   0.01    -0.01   0.01   0.18
    19   6    -0.02  -0.05  -0.11    -0.13  -0.06   0.18     0.04  -0.01   0.02
    20   6    -0.06  -0.08   0.05    -0.17  -0.07   0.21     0.13   0.02  -0.13
    21   1     0.02   0.05  -0.11    -0.04  -0.05   0.26    -0.06  -0.11  -0.03
    22   1    -0.04  -0.13  -0.16    -0.23  -0.08   0.20     0.10   0.06   0.05
    23   6    -0.01   0.01   0.07     0.00  -0.06   0.07    -0.01  -0.03  -0.04
    24   1    -0.06  -0.06   0.15    -0.16  -0.08   0.38     0.13  -0.01  -0.31
    25   1    -0.11  -0.19   0.05    -0.34  -0.08   0.15     0.28   0.13  -0.08
    26   6    -0.03  -0.02   0.11     0.02   0.02  -0.07     0.01  -0.04   0.02
    27   7     0.01   0.05  -0.07    -0.01  -0.03   0.02    -0.03  -0.07   0.08
    28   1    -0.03  -0.13  -0.22    -0.18  -0.09  -0.06     0.07   0.15   0.25
    29   1     0.04   0.04  -0.29    -0.01  -0.03  -0.04    -0.11  -0.05   0.30
    30   1     0.03   0.08   0.12     0.13  -0.15   0.12    -0.12  -0.03  -0.11
    31   1     0.03   0.16  -0.08     0.01  -0.01   0.02    -0.04  -0.16   0.09
    32   8    -0.03  -0.01   0.02     0.02   0.07  -0.12     0.01  -0.05   0.08
    33   8    -0.05  -0.07   0.24     0.05   0.03  -0.13     0.02  -0.04  -0.01
    34   1    -0.05  -0.08   0.31     0.05  -0.01  -0.09     0.02  -0.03  -0.06
    35  29     0.00   0.01  -0.05     0.00   0.03  -0.03    -0.02  -0.03   0.04
    36  17     0.01  -0.04   0.00     0.00   0.09  -0.08     0.01   0.18  -0.18
                      4                      5                      6
                      A                      A                      A
 Frequencies --     58.0653                70.2612                81.4861
 Red. masses --      4.4968                 4.2845                 2.4755
 Frc consts  --      0.0089                 0.0125                 0.0097
 IR Inten    --     11.7304                 1.9431                10.5584
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08   0.21   0.18    -0.05  -0.02   0.04     0.05   0.10   0.10
     2   6    -0.01   0.01   0.02    -0.08   0.01  -0.02    -0.02  -0.07  -0.01
     3   6     0.04   0.09   0.09     0.02   0.00   0.05    -0.06  -0.14  -0.09
     4   1    -0.07   0.41   0.26    -0.07  -0.06   0.07    -0.10   0.43   0.12
     5   1     0.32   0.22   0.30    -0.07  -0.02   0.04     0.33   0.09   0.32
     6   6    -0.01   0.03   0.02     0.02   0.02  -0.02     0.01  -0.06  -0.02
     7   1     0.00   0.14   0.05     0.04  -0.02   0.10    -0.02  -0.19  -0.35
     8   1     0.09   0.01   0.14     0.07   0.01   0.04    -0.23  -0.34   0.02
     9   7     0.02  -0.02  -0.04    -0.02   0.04  -0.05    -0.01  -0.04  -0.01
    10   1     0.07  -0.05  -0.10    -0.11   0.02  -0.03     0.03  -0.12  -0.15
    11   1    -0.18  -0.06   0.06    -0.10   0.01  -0.02    -0.13  -0.18   0.06
    12   1     0.08  -0.02  -0.06    -0.01   0.04  -0.06    -0.03  -0.03  -0.01
    13   6     0.02   0.00  -0.02     0.07   0.02  -0.06    -0.02   0.02   0.05
    14   1    -0.09   0.03   0.03     0.00   0.02  -0.02     0.10  -0.09  -0.01
    15   8     0.02  -0.10  -0.11     0.07   0.13  -0.04    -0.03   0.11   0.14
    16   8     0.04   0.08   0.05     0.12  -0.10  -0.11    -0.05   0.01   0.02
    17   1     0.04   0.16   0.13     0.12  -0.19  -0.13    -0.05  -0.06  -0.05
    18   6     0.04   0.02   0.07    -0.09   0.05   0.20    -0.03   0.01   0.00
    19   6     0.03   0.06   0.09    -0.04  -0.03   0.06    -0.02  -0.02  -0.02
    20   6    -0.01   0.07   0.05     0.11   0.01  -0.10     0.01  -0.02  -0.03
    21   1     0.05   0.06   0.11    -0.13  -0.17   0.03    -0.04  -0.04  -0.02
    22   1     0.03   0.09   0.11    -0.02   0.04   0.10    -0.03  -0.02  -0.01
    23   6    -0.03   0.02   0.03    -0.01  -0.02  -0.02     0.01  -0.01  -0.02
    24   1    -0.02   0.10   0.04     0.13  -0.07  -0.29     0.02  -0.04  -0.06
    25   1    -0.02   0.09   0.05     0.27   0.13  -0.06     0.04   0.00  -0.02
    26   6    -0.08  -0.01   0.02     0.01  -0.03   0.04     0.02   0.00  -0.01
    27   7     0.03  -0.02   0.02    -0.03  -0.03   0.05    -0.01   0.00  -0.01
    28   1     0.02   0.03   0.06    -0.03   0.24   0.25    -0.02   0.03   0.01
    29   1     0.07  -0.01   0.09    -0.22  -0.02   0.33    -0.06   0.00   0.02
    30   1    -0.03   0.05   0.04    -0.10   0.01  -0.07     0.00  -0.01  -0.02
    31   1     0.08  -0.04   0.04     0.01  -0.14   0.08    -0.01  -0.01  -0.01
    32   8    -0.08  -0.05  -0.04     0.00   0.02  -0.05     0.01   0.01  -0.01
    33   8    -0.14   0.00   0.06     0.01  -0.09   0.16     0.02  -0.01   0.00
    34   1    -0.13   0.03   0.10     0.02  -0.13   0.23     0.02  -0.02   0.01
    35  29     0.00  -0.07  -0.06    -0.02   0.04  -0.06     0.00   0.02  -0.02
    36  17     0.02  -0.03  -0.10    -0.03  -0.06   0.04     0.05   0.01  -0.02
                      7                      8                      9
                      A                      A                      A
 Frequencies --     95.5979               108.3659               114.3579
 Red. masses --      5.6963                 6.0383                 8.2014
 Frc consts  --      0.0307                 0.0418                 0.0632
 IR Inten    --     10.7668                16.3577                14.1118
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.05  -0.05    -0.05   0.08   0.03     0.07   0.04  -0.05
     2   6     0.09  -0.02   0.02    -0.12  -0.07  -0.11     0.05  -0.03  -0.07
     3   6     0.08   0.16   0.11    -0.01   0.13   0.08    -0.01  -0.10  -0.15
     4   1     0.13  -0.27  -0.05    -0.15   0.11   0.13     0.02   0.22  -0.06
     5   1    -0.11  -0.02  -0.24     0.07   0.12   0.01     0.20   0.03   0.07
     6   6     0.01   0.02   0.09    -0.05   0.08   0.01     0.06   0.00  -0.06
     7   1     0.03   0.23   0.32    -0.03   0.15   0.17     0.04  -0.15  -0.33
     8   1     0.23   0.32   0.02     0.07   0.17   0.05    -0.16  -0.21  -0.08
     9   7     0.06  -0.05   0.03    -0.07   0.03  -0.09     0.04   0.02  -0.04
    10   1     0.10   0.00   0.09    -0.11  -0.12  -0.29     0.06  -0.05  -0.14
    11   1     0.13   0.03  -0.01    -0.22  -0.20  -0.02     0.03  -0.09  -0.03
    12   1     0.12  -0.05   0.01    -0.07   0.09  -0.15     0.01   0.03  -0.04
    13   6    -0.04   0.02   0.13     0.03   0.08  -0.05     0.08   0.05  -0.04
    14   1    -0.08   0.00   0.13    -0.13   0.06   0.04     0.15  -0.02  -0.06
    15   8    -0.05   0.16   0.31     0.03   0.24  -0.03     0.08   0.15   0.00
    16   8    -0.12  -0.15  -0.04     0.11  -0.11  -0.13     0.11  -0.02  -0.07
    17   1    -0.11  -0.26  -0.19     0.10  -0.22  -0.13     0.11  -0.10  -0.10
    18   6     0.03   0.01  -0.01     0.05  -0.07  -0.06     0.16  -0.05  -0.01
    19   6     0.02   0.03   0.02     0.05  -0.01  -0.09     0.14   0.06   0.04
    20   6     0.00   0.03   0.00    -0.03  -0.03   0.01     0.00   0.06   0.08
    21   1     0.04   0.02   0.04     0.05   0.09  -0.12     0.18   0.14   0.05
    22   1     0.01   0.05   0.04     0.11  -0.06  -0.14     0.16   0.06   0.03
    23   6     0.00   0.01  -0.01    -0.03  -0.03   0.02     0.01   0.00   0.04
    24   1     0.00   0.04   0.00    -0.05   0.02   0.07    -0.03   0.14   0.14
    25   1     0.00   0.05   0.00    -0.07  -0.12   0.01    -0.07   0.00   0.06
    26   6    -0.04  -0.02  -0.01    -0.02  -0.02   0.02    -0.03  -0.02   0.02
    27   7     0.03  -0.01  -0.03    -0.04  -0.03   0.04     0.06  -0.05   0.03
    28   1     0.01   0.01  -0.02     0.08  -0.17  -0.05     0.14  -0.14  -0.02
    29   1     0.05  -0.01   0.00     0.09  -0.03  -0.12     0.26  -0.04  -0.04
    30   1     0.00   0.04   0.00    -0.03  -0.04   0.02     0.02   0.01   0.06
    31   1     0.07  -0.01  -0.02    -0.11   0.03   0.01     0.07  -0.01   0.03
    32   8    -0.04  -0.04  -0.06    -0.02  -0.05   0.14    -0.02  -0.05   0.02
    33   8    -0.09  -0.02   0.04     0.00   0.03  -0.11    -0.06   0.01   0.01
    34   1    -0.09   0.01   0.08     0.00   0.05  -0.21    -0.06   0.04   0.02
    35  29     0.02  -0.04  -0.07    -0.04  -0.06   0.11     0.02  -0.07   0.04
    36  17    -0.01   0.04  -0.10     0.13   0.00  -0.04    -0.35   0.09   0.03
                     10                     11                     12
                      A                      A                      A
 Frequencies --    133.5957               143.1382               161.7650
 Red. masses --      6.7341                 3.2269                 5.7822
 Frc consts  --      0.0708                 0.0390                 0.0891
 IR Inten    --     30.1162                 0.6816                14.9116
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.01  -0.01    -0.03  -0.02   0.01     0.19   0.05  -0.10
     2   6     0.05  -0.04  -0.04     0.04   0.25   0.15     0.22  -0.02  -0.03
     3   6     0.07   0.01   0.00    -0.03  -0.10  -0.07     0.07   0.03  -0.09
     4   1     0.04   0.00   0.01     0.09  -0.08  -0.10     0.21   0.11  -0.14
     5   1     0.09   0.00  -0.02    -0.23  -0.09   0.07     0.24   0.06  -0.10
     6   6     0.06   0.00   0.00     0.02   0.00  -0.05     0.08  -0.01   0.01
     7   1     0.07   0.01   0.01     0.01  -0.15  -0.16     0.05   0.05  -0.16
     8   1     0.08   0.02  -0.01    -0.10  -0.17  -0.03     0.00   0.03  -0.09
     9   7     0.05  -0.01  -0.03     0.01   0.06   0.05     0.11  -0.02   0.05
    10   1     0.05  -0.05  -0.09     0.00   0.33   0.45     0.28  -0.05  -0.04
    11   1     0.03  -0.08  -0.01     0.15   0.50  -0.02     0.26  -0.05  -0.01
    12   1     0.06   0.01  -0.04     0.07  -0.05   0.13     0.09  -0.02   0.05
    13   6     0.05   0.00   0.01     0.03   0.05  -0.01     0.08  -0.02   0.02
    14   1     0.06  -0.01   0.01     0.11   0.01  -0.08     0.11  -0.01   0.01
    15   8     0.05  -0.02   0.03     0.03   0.13   0.02     0.08  -0.01   0.00
    16   8     0.03   0.00   0.00     0.05   0.06   0.01     0.11  -0.05   0.01
    17   1     0.03   0.01  -0.02     0.05   0.00  -0.02     0.11  -0.06   0.04
    18   6    -0.16   0.08   0.01     0.02  -0.03   0.00    -0.18   0.05   0.00
    19   6    -0.17  -0.02   0.08     0.01   0.00  -0.01    -0.16  -0.01  -0.07
    20   6    -0.04   0.00  -0.02    -0.02   0.00   0.00    -0.09   0.00  -0.08
    21   1    -0.14  -0.15   0.13     0.02   0.02  -0.01    -0.21  -0.04  -0.10
    22   1    -0.28   0.01   0.14     0.03   0.01  -0.01    -0.14  -0.01  -0.08
    23   6    -0.01   0.04  -0.03    -0.03  -0.02   0.00    -0.11   0.04  -0.03
    24   1     0.00  -0.09  -0.07    -0.03   0.02   0.00    -0.07  -0.05  -0.14
    25   1     0.01   0.10  -0.02    -0.02  -0.01   0.00    -0.03   0.02  -0.06
    26   6    -0.02  -0.03   0.09    -0.05  -0.03   0.00    -0.07   0.07  -0.01
    27   7     0.00   0.06  -0.09    -0.01  -0.03   0.00    -0.14   0.05  -0.01
    28   1    -0.21   0.20  -0.03     0.02  -0.04   0.00    -0.15   0.11   0.03
    29   1    -0.20   0.06   0.05     0.03  -0.03   0.00    -0.26   0.05   0.03
    30   1    -0.01   0.08  -0.01    -0.04  -0.01   0.00    -0.14   0.03  -0.06
    31   1     0.08   0.02  -0.06    -0.01  -0.03   0.00    -0.16   0.03  -0.01
    32   8    -0.02  -0.21   0.43    -0.05  -0.07   0.03    -0.07   0.14  -0.07
    33   8    -0.04   0.08  -0.14    -0.07  -0.01  -0.03    -0.03   0.01   0.06
    34   1    -0.04   0.22  -0.43    -0.07   0.02  -0.05    -0.03  -0.04   0.11
    35  29     0.03   0.03  -0.07    -0.02  -0.03  -0.01    -0.04  -0.05   0.10
    36  17    -0.04  -0.03   0.02     0.06  -0.04  -0.02     0.02  -0.02  -0.04
                     13                     14                     15
                      A                      A                      A
 Frequencies --    203.8352               212.1780               233.2971
 Red. masses --      4.4195                 6.7033                 4.8708
 Frc consts  --      0.1082                 0.1778                 0.1562
 IR Inten    --      6.3819                 6.4483                16.5816
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.01   0.01     0.00  -0.01   0.03     0.05   0.01  -0.04
     2   6    -0.04   0.03   0.03     0.01   0.04   0.04     0.05  -0.02  -0.02
     3   6    -0.06   0.01   0.01     0.01   0.00   0.02     0.01   0.01  -0.03
     4   1    -0.03   0.00   0.00     0.02  -0.04   0.01     0.05   0.03  -0.05
     5   1    -0.07   0.00   0.01    -0.05  -0.02   0.02     0.07   0.02  -0.04
     6   6    -0.07  -0.02  -0.01    -0.03  -0.06  -0.03     0.04   0.03   0.04
     7   1    -0.07   0.02   0.02    -0.02   0.03   0.06     0.03  -0.02  -0.09
     8   1    -0.04   0.00   0.01     0.08   0.00   0.01    -0.07   0.01  -0.03
     9   7    -0.04  -0.04   0.00     0.00  -0.07  -0.03     0.03   0.05   0.04
    10   1    -0.02   0.04   0.09     0.03   0.06   0.15     0.05  -0.04  -0.08
    11   1    -0.04   0.08  -0.01     0.00   0.15  -0.03     0.08  -0.09   0.03
    12   1    -0.02  -0.06   0.01     0.05  -0.12   0.00     0.00   0.08   0.02
    13   6    -0.05   0.01  -0.01    -0.03  -0.01   0.00     0.03   0.00   0.04
    14   1    -0.09  -0.02   0.00    -0.06  -0.06  -0.02     0.08   0.03   0.04
    15   8    -0.04   0.08  -0.04    -0.03   0.04   0.02     0.03  -0.05   0.03
    16   8     0.02   0.00   0.01    -0.02   0.02   0.03     0.02  -0.04   0.01
    17   1     0.01  -0.05   0.04    -0.02  -0.04   0.00     0.02   0.01   0.03
    18   6    -0.02   0.08  -0.11    -0.01   0.07   0.08     0.12  -0.07   0.01
    19   6    -0.10   0.07   0.18     0.05   0.01  -0.14     0.09   0.14   0.06
    20   6    -0.02   0.10  -0.03     0.03  -0.04   0.09    -0.13   0.14   0.02
    21   1     0.07  -0.12   0.37    -0.09   0.18  -0.30     0.16   0.22   0.09
    22   1    -0.34   0.17   0.34     0.22  -0.13  -0.30     0.14   0.20   0.08
    23   6     0.07   0.07  -0.13     0.03   0.05   0.15    -0.10  -0.04  -0.10
    24   1     0.02   0.02  -0.05     0.01   0.00   0.17    -0.18   0.27   0.12
    25   1    -0.04   0.28  -0.07     0.00  -0.21   0.11    -0.27   0.13  -0.04
    26   6     0.09   0.02  -0.04     0.10   0.12   0.11     0.00  -0.04  -0.03
    27   7     0.06   0.08  -0.15    -0.03   0.09   0.12    -0.08  -0.09   0.02
    28   1    -0.18   0.05  -0.23     0.12   0.13   0.18     0.10  -0.22  -0.02
    29   1     0.11   0.09  -0.15    -0.17   0.08   0.11     0.30  -0.09  -0.03
    30   1     0.10   0.07  -0.11     0.05   0.01   0.14    -0.10  -0.10  -0.12
    31   1     0.05   0.08  -0.15     0.01   0.10   0.13    -0.15  -0.11   0.01
    32   8     0.09   0.01   0.02     0.10   0.17   0.12    -0.01   0.02   0.12
    33   8     0.14  -0.07   0.11     0.22   0.13  -0.01     0.17  -0.17   0.04
    34   1     0.13  -0.07   0.01     0.21   0.03  -0.04     0.15  -0.24  -0.15
    35  29     0.01  -0.08   0.05    -0.04  -0.05  -0.05    -0.09   0.07  -0.04
    36  17    -0.02  -0.02  -0.04    -0.09  -0.15  -0.15     0.02  -0.05  -0.03
                     16                     17                     18
                      A                      A                      A
 Frequencies --    246.6178               273.4593               291.6754
 Red. masses --      4.8561                 4.3365                 2.6284
 Frc consts  --      0.1740                 0.1911                 0.1317
 IR Inten    --     10.7207                35.4788                 3.7651
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.09   0.13    -0.04  -0.02  -0.02     0.05   0.00   0.02
     2   6    -0.09   0.02  -0.03    -0.05  -0.02  -0.02     0.04   0.00   0.00
     3   6     0.18  -0.08   0.09    -0.04  -0.04  -0.03     0.07   0.01   0.02
     4   1    -0.08  -0.16   0.21    -0.05   0.00  -0.02     0.04  -0.02   0.03
     5   1    -0.07  -0.11   0.15    -0.02  -0.02   0.00     0.04   0.00   0.01
     6   6     0.15   0.00  -0.11     0.10   0.17   0.11    -0.01  -0.10  -0.08
     7   1     0.20  -0.10   0.21     0.08  -0.18  -0.19     0.00   0.09   0.13
     8   1     0.33  -0.09   0.09    -0.27  -0.07   0.00     0.23   0.03   0.01
     9   7     0.05   0.06  -0.12     0.02   0.21   0.08     0.00  -0.09  -0.04
    10   1    -0.19   0.05  -0.04    -0.14  -0.03  -0.21     0.08   0.01   0.08
    11   1    -0.15   0.04  -0.04     0.00  -0.19   0.09     0.02   0.08  -0.05
    12   1     0.04   0.06  -0.12     0.00   0.30   0.00    -0.01  -0.14   0.00
    13   6     0.06   0.02  -0.07     0.06   0.06   0.06    -0.01  -0.04  -0.04
    14   1     0.13   0.02  -0.13     0.21   0.17   0.08    -0.06  -0.09  -0.07
    15   8     0.06  -0.06   0.11     0.06  -0.11   0.06    -0.01   0.04   0.00
    16   8    -0.18   0.16  -0.14    -0.05  -0.03  -0.07     0.00   0.04   0.02
    17   1    -0.16   0.21  -0.36    -0.04   0.13  -0.07     0.00  -0.05  -0.03
    18   6    -0.03  -0.01   0.00     0.02   0.00  -0.06     0.06  -0.09  -0.09
    19   6    -0.03   0.04  -0.02     0.00  -0.06   0.07     0.01  -0.06   0.11
    20   6    -0.08   0.04  -0.03     0.12  -0.03  -0.01     0.11  -0.01  -0.06
    21   1    -0.04   0.06  -0.02     0.07  -0.18   0.17     0.13  -0.22   0.25
    22   1     0.00   0.05  -0.02    -0.15  -0.02   0.15    -0.17   0.04   0.24
    23   6    -0.07   0.01  -0.04     0.07   0.02   0.05    -0.02  -0.01   0.05
    24   1    -0.09   0.06   0.00     0.15  -0.12  -0.14     0.13  -0.09  -0.30
    25   1    -0.11   0.03  -0.04     0.24   0.05   0.02     0.32   0.13  -0.01
    26   6    -0.02   0.02  -0.01     0.04   0.01   0.02    -0.02   0.01   0.04
    27   7    -0.06  -0.01   0.00     0.05   0.04   0.00    -0.01  -0.01   0.05
    28   1    -0.02  -0.02   0.00    -0.05  -0.08  -0.12    -0.05  -0.32  -0.19
    29   1    -0.01  -0.01   0.00     0.08   0.04  -0.14     0.24  -0.02  -0.26
    30   1    -0.07  -0.02  -0.06     0.06   0.04   0.05    -0.10   0.03   0.01
    31   1    -0.10  -0.02  -0.01     0.05   0.09  -0.01    -0.06   0.07   0.02
    32   8    -0.03   0.06   0.01     0.04  -0.03  -0.04    -0.02   0.05   0.01
    33   8     0.04  -0.04   0.03    -0.05   0.08  -0.01    -0.02   0.04  -0.03
    34   1     0.04  -0.07  -0.01    -0.05   0.13   0.09    -0.02   0.02   0.03
    35  29     0.04  -0.04   0.05    -0.06   0.00   0.02    -0.04   0.05   0.02
    36  17    -0.01   0.00  -0.01    -0.01  -0.08  -0.09    -0.02  -0.02  -0.02
                     19                     20                     21
                      A                      A                      A
 Frequencies --    309.3710               326.1985               406.3500
 Red. masses --     24.4294                 5.4814                 5.0415
 Frc consts  --      1.3776                 0.3436                 0.4905
 IR Inten    --    106.9650                25.6108                14.1696
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09   0.01   0.00    -0.07   0.01  -0.02     0.08  -0.12   0.05
     2   6    -0.06  -0.02   0.04    -0.05   0.02   0.01     0.13  -0.20   0.13
     3   6    -0.13   0.03   0.02    -0.10   0.00  -0.02    -0.01  -0.05   0.10
     4   1    -0.07   0.01  -0.02    -0.05   0.02  -0.05     0.12  -0.14   0.02
     5   1    -0.09   0.02  -0.02    -0.08   0.01  -0.02     0.09  -0.08  -0.03
     6   6    -0.10   0.04   0.06    -0.01   0.09   0.08    -0.02   0.02   0.03
     7   1    -0.11   0.01  -0.01    -0.03  -0.09  -0.14     0.00  -0.07   0.08
     8   1    -0.18   0.04   0.02    -0.27  -0.02  -0.01    -0.01  -0.06   0.10
     9   7    -0.04   0.02   0.06    -0.01   0.05   0.01     0.06   0.04   0.26
    10   1    -0.07  -0.03  -0.01    -0.08   0.02  -0.02     0.08  -0.25  -0.14
    11   1    -0.05  -0.07   0.07    -0.04  -0.01   0.02     0.19  -0.46   0.30
    12   1    -0.12   0.03   0.07     0.06   0.08  -0.04     0.00   0.03   0.28
    13   6    -0.09   0.02   0.02    -0.01   0.04   0.05    -0.06   0.05  -0.11
    14   1    -0.09   0.04   0.04     0.02   0.06   0.11     0.00   0.14  -0.09
    15   8    -0.09   0.06  -0.07     0.00  -0.04   0.00    -0.06   0.17  -0.20
    16   8     0.03  -0.05   0.05     0.01  -0.06   0.01    -0.09   0.12  -0.12
    17   1     0.01  -0.08   0.15     0.01   0.03   0.09    -0.08   0.06  -0.25
    18   6    -0.02  -0.10   0.05     0.00  -0.12  -0.06     0.01   0.00   0.00
    19   6    -0.02   0.01  -0.03    -0.03  -0.02   0.04     0.01   0.00   0.00
    20   6    -0.12   0.02  -0.06     0.02   0.02  -0.09     0.01   0.00   0.01
    21   1    -0.05   0.05  -0.07     0.04  -0.13   0.12     0.01   0.00   0.00
    22   1     0.08   0.05  -0.04    -0.10   0.07   0.13     0.01  -0.01   0.00
    23   6    -0.10  -0.05  -0.09    -0.16   0.00   0.07    -0.02   0.00   0.03
    24   1    -0.14   0.08   0.00     0.02  -0.03  -0.35     0.01   0.00  -0.03
    25   1    -0.19   0.00  -0.08     0.26   0.12  -0.02     0.04   0.00   0.02
    26   6    -0.09  -0.04  -0.05    -0.09   0.07   0.09    -0.03  -0.01   0.02
    27   7    -0.06  -0.12  -0.01    -0.08  -0.05   0.07     0.02  -0.01  -0.02
    28   1     0.00  -0.07   0.07    -0.06  -0.33  -0.13     0.01   0.03   0.00
    29   1    -0.01  -0.12   0.08     0.17  -0.05  -0.21    -0.01  -0.01   0.02
    30   1    -0.13  -0.07  -0.11    -0.27   0.06   0.02    -0.03   0.04   0.04
    31   1    -0.12  -0.17  -0.01    -0.07   0.03   0.05     0.07   0.00  -0.01
    32   8    -0.10  -0.01   0.00    -0.09   0.22   0.08    -0.03   0.02   0.01
    33   8    -0.14  -0.07   0.00     0.10   0.03  -0.03     0.02  -0.02  -0.02
    34   1    -0.14   0.01  -0.01     0.09  -0.14  -0.04     0.01  -0.07  -0.01
    35  29     0.36   0.23   0.18     0.11  -0.08  -0.08     0.00  -0.01  -0.03
    36  17    -0.15  -0.31  -0.33     0.02   0.05   0.05     0.01   0.00   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    427.2543               504.1517               505.1194
 Red. masses --      4.0703                 3.6683                 3.6909
 Frc consts  --      0.4378                 0.5493                 0.5548
 IR Inten    --     11.3215                32.4268                14.8899
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.01     0.01   0.00  -0.01     0.00  -0.01   0.02
     2   6     0.01  -0.02   0.02     0.03  -0.02   0.04    -0.03   0.01  -0.03
     3   6     0.00  -0.01   0.01    -0.10   0.02   0.03     0.12  -0.02  -0.03
     4   1     0.01  -0.02   0.00     0.04   0.00  -0.04    -0.03  -0.02   0.05
     5   1     0.01  -0.01   0.00     0.00   0.02  -0.04     0.00  -0.03   0.05
     6   6    -0.01   0.00   0.00    -0.04  -0.01   0.09     0.05   0.02  -0.10
     7   1     0.00  -0.01   0.01    -0.10   0.01  -0.09     0.12  -0.03   0.09
     8   1    -0.01  -0.01   0.01    -0.23   0.01   0.03     0.25  -0.03  -0.03
     9   7     0.01   0.00   0.02    -0.03  -0.14  -0.02     0.05   0.16   0.02
    10   1     0.00  -0.03  -0.02     0.09  -0.01   0.18    -0.11   0.00  -0.21
    11   1     0.01  -0.05   0.03     0.02   0.11  -0.05    -0.02  -0.14   0.07
    12   1     0.01   0.00   0.02     0.05  -0.14  -0.04    -0.03   0.16   0.04
    13   6    -0.01   0.00  -0.01     0.09   0.07   0.01    -0.11  -0.07  -0.01
    14   1     0.00   0.02  -0.01    -0.11  -0.11   0.20     0.13   0.13  -0.22
    15   8    -0.02   0.02  -0.03     0.10  -0.02   0.00    -0.13   0.03  -0.02
    16   8    -0.01   0.00   0.00    -0.03   0.04  -0.12     0.04  -0.05   0.14
    17   1    -0.01   0.00   0.00    -0.02   0.37  -0.09     0.02  -0.39   0.14
    18   6    -0.01  -0.14   0.02    -0.06   0.02  -0.05    -0.06   0.02  -0.04
    19   6    -0.02  -0.01   0.00    -0.07   0.10  -0.02    -0.07   0.10  -0.02
    20   6    -0.09   0.00  -0.08     0.04   0.08   0.04     0.04   0.07   0.03
    21   1    -0.01  -0.03   0.01    -0.12   0.20  -0.09    -0.11   0.18  -0.08
    22   1     0.03   0.06   0.04     0.01   0.02  -0.12     0.01   0.02  -0.11
    23   6     0.04  -0.01  -0.14     0.01   0.01   0.07     0.00   0.01   0.07
    24   1    -0.09   0.03   0.07     0.07   0.00  -0.12     0.06   0.00  -0.12
    25   1    -0.24   0.02  -0.14     0.18   0.15   0.07     0.17   0.14   0.07
    26   6     0.15   0.12  -0.06     0.04  -0.06   0.00     0.02  -0.05   0.01
    27   7    -0.13  -0.06   0.12    -0.11   0.09   0.15    -0.09   0.07   0.12
    28   1    -0.02  -0.33   0.00    -0.11  -0.25  -0.10    -0.10  -0.21  -0.09
    29   1     0.11  -0.07  -0.11     0.11   0.12  -0.24     0.10   0.10  -0.20
    30   1     0.02  -0.25  -0.25    -0.02  -0.05   0.03    -0.03  -0.03   0.04
    31   1    -0.29  -0.10   0.10    -0.21   0.15   0.12    -0.15   0.13   0.09
    32   8     0.16  -0.06   0.03     0.04  -0.14  -0.07     0.03  -0.12  -0.06
    33   8    -0.09   0.19   0.16     0.03  -0.06  -0.04     0.03  -0.05  -0.04
    34   1    -0.08   0.53   0.08     0.03  -0.12   0.05     0.03  -0.13   0.08
    35  29     0.01  -0.01  -0.03     0.02   0.01   0.00     0.02  -0.01  -0.01
    36  17     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    529.3076               545.8219               569.1562
 Red. masses --      1.7704                 1.1752                 1.8003
 Frc consts  --      0.2922                 0.2063                 0.3436
 IR Inten    --    142.6522               182.9369                26.8678
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.05   0.04     0.00   0.00   0.00    -0.05   0.05  -0.03
     2   6     0.02   0.01  -0.02     0.00   0.00   0.00    -0.03  -0.02   0.04
     3   6     0.06  -0.05   0.02     0.00   0.00   0.00     0.00   0.03  -0.05
     4   1     0.02  -0.05   0.06     0.00   0.00   0.00    -0.04   0.06  -0.05
     5   1     0.03  -0.06   0.06     0.00   0.00   0.00    -0.05   0.05  -0.02
     6   6     0.04   0.03   0.03     0.00   0.00   0.00    -0.02  -0.08  -0.10
     7   1     0.10  -0.10  -0.04     0.00   0.00   0.00    -0.09   0.15   0.14
     8   1    -0.01  -0.07   0.03     0.00   0.00   0.00     0.22   0.10  -0.09
     9   7     0.05  -0.02  -0.08     0.00   0.00   0.00    -0.05   0.04   0.11
    10   1    -0.02   0.05   0.06     0.00   0.00   0.00     0.00  -0.07  -0.11
    11   1     0.00   0.10  -0.08     0.00   0.00   0.00    -0.02  -0.17   0.14
    12   1     0.11   0.00  -0.11     0.00   0.00   0.00    -0.16  -0.01   0.19
    13   6    -0.06   0.07   0.06     0.00   0.00   0.00     0.03  -0.05  -0.05
    14   1     0.06  -0.04   0.10     0.00   0.00   0.00     0.02  -0.01  -0.17
    15   8    -0.07   0.05  -0.07     0.00   0.00   0.00     0.04   0.01   0.09
    16   8    -0.03  -0.10  -0.02     0.00   0.00   0.00     0.03  -0.01  -0.04
    17   1    -0.04   0.69   0.60     0.00  -0.02  -0.01     0.02   0.67   0.44
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    19   6     0.00  -0.01   0.00     0.00  -0.01   0.00    -0.01   0.01   0.00
    20   6     0.00   0.00   0.00     0.03  -0.01   0.02     0.00   0.00   0.00
    21   1     0.01  -0.01   0.01    -0.01  -0.01  -0.01    -0.01   0.01  -0.01
    22   1     0.00   0.00   0.01     0.00  -0.03  -0.02     0.01   0.00  -0.01
    23   6     0.00   0.00   0.00     0.01   0.00   0.02     0.00   0.00   0.01
    24   1     0.00   0.00   0.01     0.03  -0.02  -0.02     0.00   0.00  -0.01
    25   1    -0.01  -0.01   0.00     0.07   0.01   0.03     0.01   0.01   0.00
    26   6     0.00   0.00   0.00    -0.02   0.01  -0.03     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.02   0.02     0.00  -0.01   0.00
    28   1     0.01   0.01   0.00     0.00  -0.02  -0.01    -0.01  -0.01   0.00
    29   1    -0.01   0.00   0.01     0.00   0.02  -0.03     0.01  -0.01   0.00
    30   1     0.01   0.00   0.00     0.03  -0.02   0.02    -0.01   0.00   0.00
    31   1     0.00   0.00   0.00    -0.01   0.03   0.02     0.01   0.00   0.00
    32   8     0.00   0.00   0.00    -0.02   0.01  -0.03     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00  -0.05   0.07     0.00   0.00   0.00
    34   1     0.00   0.00  -0.01    -0.02   0.37  -0.92     0.00   0.01  -0.02
    35  29    -0.01   0.01   0.01     0.00   0.00   0.00     0.01  -0.01  -0.01
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    619.9310               669.9300               693.6581
 Red. masses --      2.3712                 3.5806                 3.4758
 Frc consts  --      0.5369                 0.9468                 0.9853
 IR Inten    --      0.5211                18.6298                13.2205
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.11   0.09  -0.05
     2   6     0.00   0.00   0.01     0.00   0.00   0.00    -0.09  -0.01   0.09
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.14   0.02  -0.17
     4   1     0.00   0.00  -0.01     0.00   0.00   0.00    -0.10   0.15  -0.09
     5   1    -0.01   0.00   0.00     0.01   0.00   0.00    -0.12   0.04   0.09
     6   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.11  -0.09   0.05
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.12   0.16
     8   1     0.01   0.00  -0.01    -0.01   0.00   0.00     0.40   0.15  -0.25
     9   7     0.00   0.01   0.01     0.00   0.00   0.00    -0.02  -0.06   0.06
    10   1     0.00  -0.01  -0.02     0.00   0.01   0.01     0.03  -0.07   0.01
    11   1     0.00  -0.02   0.02     0.00   0.01  -0.01    -0.15  -0.08   0.14
    12   1     0.01   0.00   0.01    -0.01   0.00   0.00    -0.02  -0.09   0.09
    13   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.03   0.11   0.19
    14   1     0.00   0.01  -0.02    -0.01  -0.01   0.01     0.35  -0.30   0.21
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.03  -0.15
    16   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.11  -0.05   0.01
    17   1     0.00   0.01   0.01     0.00   0.00   0.00    -0.09  -0.10  -0.30
    18   6     0.07   0.10  -0.01     0.05   0.08  -0.04     0.00   0.00   0.00
    19   6     0.10  -0.11   0.01     0.08   0.01   0.01     0.00   0.00   0.00
    20   6    -0.03  -0.08  -0.06    -0.09   0.00  -0.07     0.00   0.00   0.00
    21   1     0.28  -0.38   0.24     0.27  -0.16   0.22     0.00   0.00   0.00
    22   1    -0.23   0.05   0.24    -0.21   0.14   0.20     0.00   0.00   0.00
    23   6     0.02   0.06  -0.06    -0.18  -0.06   0.12     0.00   0.00   0.00
    24   1    -0.06   0.05   0.26    -0.18   0.20  -0.13     0.00   0.00   0.00
    25   1    -0.30  -0.25  -0.13    -0.03  -0.09  -0.03     0.00   0.00   0.00
    26   6    -0.04   0.01  -0.05     0.07  -0.06   0.22     0.00   0.00   0.00
    27   7    -0.07   0.15   0.14    -0.12  -0.03  -0.11     0.00   0.00   0.00
    28   1     0.20   0.07   0.09     0.20   0.34   0.08     0.00   0.00   0.00
    29   1    -0.13   0.17  -0.05    -0.14  -0.05   0.21     0.00   0.00   0.00
    30   1    -0.01   0.04  -0.10    -0.25   0.08   0.14     0.00   0.00   0.00
    31   1    -0.27   0.15   0.10     0.02   0.06  -0.10     0.00   0.00   0.00
    32   8    -0.05  -0.02   0.01     0.09  -0.11  -0.13     0.00   0.00   0.00
    33   8     0.01  -0.06  -0.02     0.06   0.09   0.00     0.00   0.00   0.00
    34   1     0.00  -0.18   0.04     0.05   0.23  -0.23     0.00   0.00   0.00
    35  29     0.01  -0.01  -0.01     0.01   0.01   0.01     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    719.4174               729.5246               774.0630
 Red. masses --      3.3385                 2.5294                 5.4041
 Frc consts  --      1.0180                 0.7931                 1.9078
 IR Inten    --     10.0048                12.7234                 3.3863
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.03  -0.01    -0.11   0.06   0.03     0.02  -0.05   0.03
     2   6     0.01   0.02  -0.07    -0.02  -0.05   0.15     0.03  -0.04   0.05
     3   6     0.01  -0.03   0.03    -0.02   0.07  -0.06     0.04  -0.05  -0.05
     4   1    -0.05   0.09   0.05     0.13  -0.22  -0.11    -0.04   0.14   0.02
     5   1     0.18  -0.02   0.06    -0.42   0.05  -0.14     0.16  -0.07   0.17
     6   6    -0.02  -0.02   0.02     0.05   0.06  -0.05    -0.06   0.03  -0.08
     7   1    -0.03   0.03   0.08     0.09  -0.07  -0.21    -0.01   0.02   0.31
     8   1     0.07   0.02   0.00    -0.17  -0.06   0.01     0.37   0.07  -0.12
     9   7    -0.08   0.04   0.03     0.17  -0.09  -0.06    -0.05  -0.04   0.04
    10   1    -0.02   0.07   0.07     0.05  -0.15  -0.14     0.03  -0.03   0.11
    11   1     0.11   0.11  -0.13    -0.25  -0.23   0.27     0.08  -0.01   0.03
    12   1    -0.18   0.06   0.03     0.38  -0.14  -0.08    -0.09  -0.08   0.09
    13   6     0.01   0.01   0.02    -0.03  -0.01  -0.05    -0.13   0.40   0.02
    14   1     0.01  -0.04   0.03    -0.02   0.08  -0.06     0.15  -0.18   0.08
    15   8     0.01   0.00  -0.02    -0.03  -0.01   0.03    -0.15  -0.19   0.10
    16   8    -0.02  -0.01   0.00     0.04   0.01  -0.01     0.21   0.05  -0.16
    17   1    -0.01   0.01  -0.04     0.03  -0.03   0.09     0.17  -0.40   0.16
    18   6    -0.03  -0.12   0.07    -0.01  -0.04   0.02     0.00   0.00   0.00
    19   6    -0.06  -0.03  -0.02    -0.02  -0.01  -0.01     0.00   0.00   0.00
    20   6    -0.10   0.02  -0.14    -0.03   0.01  -0.05     0.00   0.00   0.01
    21   1    -0.18  -0.09  -0.10    -0.06  -0.02  -0.04     0.01   0.00   0.00
    22   1     0.17   0.14   0.03     0.07   0.05   0.01     0.00  -0.01   0.00
    23   6     0.01   0.15   0.00     0.01   0.05   0.00    -0.01   0.00   0.00
    24   1    -0.07  -0.02   0.13    -0.02   0.00   0.05     0.00  -0.01  -0.02
    25   1    -0.28  -0.07  -0.19    -0.10  -0.02  -0.07     0.03   0.00   0.02
    26   6    -0.04   0.03   0.13    -0.01   0.00   0.05     0.00   0.02  -0.02
    27   7     0.18   0.01   0.08     0.07   0.00   0.02    -0.01   0.00  -0.01
    28   1    -0.14  -0.26  -0.02    -0.06  -0.08  -0.01     0.01   0.01   0.00
    29   1     0.05   0.00  -0.13     0.02   0.00  -0.04     0.00  -0.01   0.01
    30   1    -0.15   0.36  -0.02    -0.05   0.13   0.00     0.01  -0.02   0.01
    31   1     0.29  -0.04   0.11     0.10  -0.01   0.03     0.00   0.00   0.00
    32   8    -0.04  -0.10  -0.08    -0.01  -0.03  -0.03    -0.01  -0.01   0.00
    33   8     0.10   0.04   0.00     0.03   0.01   0.00     0.01   0.01   0.01
    34   1     0.09  -0.14  -0.18     0.02  -0.03  -0.07     0.01  -0.02   0.01
    35  29    -0.01   0.00   0.00    -0.02   0.01   0.01     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    784.8341               834.6075               882.7507
 Red. masses --      4.9011                 1.4370                 2.9375
 Frc consts  --      1.7787                 0.5898                 1.3487
 IR Inten    --      6.6573                 4.9098                 4.0342
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00    -0.08  -0.06  -0.04     0.00   0.00   0.00
     2   6     0.00   0.00   0.01    -0.02  -0.06   0.03     0.00   0.00   0.00
     3   6     0.00   0.01   0.00    -0.03   0.01  -0.04     0.00   0.00   0.00
     4   1     0.03  -0.04  -0.01    -0.31   0.45   0.00     0.00   0.00   0.00
     5   1    -0.05   0.01  -0.03     0.42  -0.04   0.23     0.00   0.00   0.00
     6   6     0.01   0.00   0.00     0.03   0.05   0.02     0.00   0.00   0.00
     7   1     0.01  -0.01  -0.05     0.03  -0.05   0.26     0.01   0.00  -0.01
     8   1    -0.04  -0.02   0.02     0.05   0.27  -0.17    -0.01   0.00   0.00
     9   7     0.01  -0.01  -0.01     0.09  -0.03   0.00     0.00   0.00   0.00
    10   1     0.01  -0.01  -0.02    -0.17   0.06   0.31     0.00   0.00   0.01
    11   1    -0.03  -0.01   0.01     0.18   0.16  -0.11     0.00   0.00   0.00
    12   1     0.01   0.00  -0.01     0.19   0.00  -0.05     0.00   0.00   0.00
    13   6     0.01  -0.02   0.00     0.00  -0.06  -0.05     0.00   0.00   0.00
    14   1    -0.01   0.01   0.00    -0.02   0.11  -0.03     0.00   0.01   0.00
    15   8     0.01   0.01  -0.01    -0.01   0.02   0.01     0.00   0.00   0.00
    16   8    -0.01   0.00   0.01     0.00   0.01   0.00     0.00   0.00   0.00
    17   1    -0.01   0.02  -0.01     0.00   0.02   0.03     0.00   0.00   0.00
    18   6     0.04  -0.03  -0.01     0.00   0.00   0.00     0.00   0.01   0.04
    19   6     0.03  -0.08   0.00     0.00   0.00   0.00     0.02   0.02   0.07
    20   6     0.00  -0.03   0.09     0.00   0.00   0.00     0.17  -0.06   0.09
    21   1     0.09   0.00   0.03     0.00   0.00   0.00    -0.14   0.11  -0.09
    22   1    -0.03  -0.15  -0.03     0.00   0.00   0.00     0.12  -0.19  -0.11
    23   6    -0.13   0.07   0.06     0.00   0.00   0.00     0.07   0.04  -0.14
    24   1     0.01  -0.11  -0.33     0.00   0.00  -0.01     0.22  -0.11   0.46
    25   1     0.40   0.06   0.22     0.00   0.00   0.00    -0.19  -0.07  -0.04
    26   6    -0.09   0.30  -0.25     0.00   0.00   0.00    -0.07   0.01   0.15
    27   7    -0.02  -0.04  -0.05     0.00   0.00   0.00    -0.16  -0.02  -0.10
    28   1     0.13   0.13   0.06     0.00   0.00   0.00    -0.13  -0.10  -0.07
    29   1    -0.12  -0.08   0.11     0.00   0.00   0.00     0.31  -0.07   0.05
    30   1     0.11  -0.19   0.10     0.00   0.00   0.00    -0.10   0.16  -0.21
    31   1     0.10   0.00  -0.03     0.01   0.00   0.00    -0.37  -0.11  -0.13
    32   8    -0.10  -0.23  -0.01     0.00   0.00   0.00    -0.09  -0.04  -0.06
    33   8     0.16   0.09   0.10     0.00   0.00   0.00     0.07   0.08   0.01
    34   1     0.15  -0.36   0.11     0.00  -0.01   0.00     0.06  -0.15  -0.13
    35  29     0.00   0.01   0.01     0.00   0.00   0.00     0.01   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --    910.7898               920.4511               946.8413
 Red. masses --      2.4161                 1.9638                 2.8606
 Frc consts  --      1.1809                 0.9803                 1.5110
 IR Inten    --      2.2891                 1.9445                 2.3616
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.03  -0.04     0.00   0.00   0.00     0.24  -0.14   0.06
     2   6    -0.09  -0.06   0.00     0.00   0.00   0.00    -0.15  -0.04   0.14
     3   6     0.20   0.07  -0.05     0.00   0.00   0.00    -0.03   0.12  -0.13
     4   1    -0.13  -0.12   0.17     0.00   0.00   0.00     0.29  -0.12   0.01
     5   1     0.06   0.09  -0.14     0.00   0.00   0.00     0.22  -0.12  -0.01
     6   6     0.06   0.05   0.08     0.00   0.00   0.00    -0.03  -0.02  -0.02
     7   1     0.38  -0.14  -0.51     0.01   0.00  -0.01    -0.21   0.33  -0.24
     8   1    -0.26  -0.18   0.10     0.00   0.00   0.00    -0.06   0.18  -0.17
     9   7    -0.12  -0.07   0.08     0.00   0.00   0.00    -0.02   0.06  -0.05
    10   1    -0.01  -0.01   0.35     0.00   0.00   0.00    -0.47   0.07   0.14
    11   1     0.06   0.18  -0.15     0.00   0.00   0.00    -0.20   0.03   0.10
    12   1    -0.20   0.00   0.04     0.00   0.00   0.00     0.00   0.03  -0.03
    13   6    -0.03  -0.06  -0.08     0.00   0.00   0.00     0.01   0.00   0.01
    14   1    -0.10   0.07   0.09     0.00   0.00   0.00    -0.02  -0.01  -0.02
    15   8    -0.05   0.01   0.03     0.00   0.00   0.00     0.02   0.00   0.00
    16   8     0.04   0.04  -0.03     0.00   0.00   0.00    -0.01  -0.01   0.01
    17   1     0.03  -0.02   0.09     0.00   0.00   0.00     0.00   0.01  -0.04
    18   6     0.00   0.00   0.00     0.09   0.04   0.06     0.02  -0.02  -0.02
    19   6     0.00   0.00   0.00     0.03  -0.07   0.12    -0.02  -0.01  -0.01
    20   6     0.00   0.00   0.00    -0.13  -0.11  -0.01    -0.02   0.01   0.02
    21   1     0.01  -0.01   0.01    -0.16   0.36  -0.16     0.06   0.07   0.03
    22   1    -0.01   0.01   0.01     0.42  -0.28  -0.17    -0.08  -0.05  -0.02
    23   6     0.00   0.00   0.00    -0.06   0.01  -0.07     0.02   0.01  -0.02
    24   1     0.00   0.01   0.00    -0.09  -0.26  -0.43     0.02  -0.08  -0.04
    25   1     0.00  -0.01   0.00     0.20   0.26   0.04     0.03   0.12   0.02
    26   6     0.00   0.00   0.00     0.01  -0.02   0.03     0.00  -0.01   0.03
    27   7     0.00   0.00   0.00     0.00   0.11  -0.02     0.01  -0.01   0.02
    28   1     0.00   0.00   0.00    -0.03  -0.04  -0.03     0.12   0.08   0.05
    29   1    -0.01   0.00   0.00     0.19   0.10  -0.05    -0.12  -0.04   0.06
    30   1     0.00  -0.01   0.00     0.02   0.07   0.01     0.01   0.02  -0.03
    31   1     0.01   0.00   0.00    -0.13   0.09  -0.04    -0.09   0.01   0.00
    32   8     0.00   0.00   0.00     0.02   0.01  -0.01    -0.01   0.00  -0.01
    33   8     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00   0.01   0.00
    34   1     0.00   0.01   0.00    -0.01   0.03   0.00     0.00  -0.01  -0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --    949.0326               964.0221               982.9554
 Red. masses --      1.6326                 2.9096                 2.0304
 Frc consts  --      0.8664                 1.5932                 1.1559
 IR Inten    --      4.3023                 4.0585                 1.4573
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04   0.03  -0.01     0.00   0.00   0.00     0.07   0.00  -0.06
     2   6     0.03   0.01  -0.02     0.00   0.00   0.00    -0.03   0.11   0.03
     3   6     0.01  -0.02   0.02     0.00   0.00   0.00     0.05  -0.10  -0.03
     4   1    -0.05   0.03   0.00    -0.01   0.00   0.00     0.22   0.16  -0.29
     5   1    -0.04   0.02   0.00     0.00   0.00   0.00    -0.11  -0.18   0.27
     6   6     0.01   0.00   0.00     0.00   0.00   0.00    -0.02   0.03   0.17
     7   1     0.04  -0.07   0.04     0.01  -0.01   0.00     0.07  -0.11   0.26
     8   1     0.01  -0.03   0.03     0.00   0.00   0.00     0.08   0.25  -0.22
     9   7     0.00  -0.01   0.01     0.00   0.00   0.00    -0.06  -0.02  -0.02
    10   1     0.09  -0.01  -0.02     0.01   0.00   0.00     0.14  -0.05  -0.36
    11   1     0.04  -0.01  -0.02     0.01   0.00   0.00    -0.31  -0.17   0.21
    12   1     0.00  -0.01   0.01     0.00   0.00   0.00     0.19  -0.03  -0.08
    13   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.09  -0.08
    14   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.10  -0.01   0.21
    15   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.01   0.03
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.05  -0.03
    17   1     0.00   0.00   0.01     0.00   0.00   0.00     0.02  -0.01   0.06
    18   6     0.05  -0.06  -0.07     0.16   0.19   0.01     0.00   0.01   0.00
    19   6    -0.06  -0.02  -0.04    -0.18   0.14  -0.06     0.00   0.00   0.00
    20   6    -0.05   0.05   0.06    -0.03  -0.15  -0.05     0.00   0.00   0.00
    21   1     0.21   0.22   0.11    -0.14   0.00   0.02     0.00   0.00   0.00
    22   1    -0.24  -0.15  -0.07    -0.48   0.06  -0.03     0.00  -0.01   0.00
    23   6     0.08   0.04  -0.07     0.00  -0.06  -0.01     0.00  -0.01   0.00
    24   1     0.06  -0.24  -0.13     0.05  -0.36  -0.03     0.00   0.01   0.00
    25   1     0.09   0.37   0.05     0.00  -0.19  -0.03     0.00   0.00   0.00
    26   6    -0.01  -0.03   0.08    -0.02   0.02   0.00     0.00   0.00   0.00
    27   7     0.02  -0.04   0.06     0.06  -0.10   0.07     0.01   0.00   0.00
    28   1     0.36   0.24   0.17     0.15  -0.04  -0.01    -0.01   0.00  -0.01
    29   1    -0.39  -0.14   0.17     0.57   0.10   0.04     0.00   0.01  -0.01
    30   1     0.02   0.07  -0.09    -0.01  -0.13  -0.04     0.00  -0.01   0.00
    31   1    -0.27   0.02  -0.01     0.01  -0.16   0.08    -0.01   0.00   0.00
    32   8    -0.02   0.01  -0.02    -0.03  -0.01   0.00     0.00   0.00   0.00
    33   8     0.01   0.01  -0.01     0.02   0.03   0.01     0.00   0.00   0.00
    34   1     0.00  -0.04  -0.05     0.01  -0.02  -0.02     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --    985.8472              1024.5022              1041.1888
 Red. masses --      2.3673                 2.5081                 2.8567
 Frc consts  --      1.3556                 1.5510                 1.8246
 IR Inten    --     62.2517                20.8941                61.8672
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.09  -0.10
     2   6     0.00   0.00   0.00    -0.01   0.01  -0.01     0.03  -0.14   0.19
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.08   0.09
     4   1    -0.01  -0.01   0.01     0.00   0.00   0.01     0.27   0.16  -0.38
     5   1     0.00   0.01  -0.01     0.00  -0.01   0.01     0.09   0.17  -0.27
     6   6     0.00   0.00   0.00     0.00  -0.01   0.01     0.06   0.09  -0.08
     7   1     0.00   0.01  -0.01     0.00   0.01  -0.01     0.11  -0.23   0.25
     8   1    -0.01  -0.01   0.01     0.00   0.00   0.00     0.11  -0.07   0.08
     9   7     0.01   0.00   0.00     0.01   0.00   0.00    -0.16   0.05  -0.12
    10   1    -0.01   0.00   0.01    -0.01   0.01  -0.02     0.17  -0.15   0.38
    11   1     0.01   0.01  -0.01    -0.01   0.00   0.00    -0.04   0.08   0.05
    12   1    -0.01   0.00   0.01     0.00   0.00   0.01    -0.08   0.13  -0.23
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    14   1     0.00   0.00   0.00     0.00  -0.01   0.01     0.08   0.15  -0.14
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00  -0.01
    16   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.03   0.05
    17   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.04   0.06
    18   6    -0.05   0.17  -0.08     0.10  -0.02   0.05     0.00   0.00   0.00
    19   6     0.04  -0.12   0.04    -0.08  -0.09  -0.04     0.00  -0.01   0.00
    20   6     0.04   0.09   0.04     0.06   0.05   0.08     0.00   0.01   0.00
    21   1    -0.08   0.04  -0.11    -0.10  -0.15  -0.04    -0.02  -0.02  -0.01
    22   1    -0.01  -0.49  -0.21    -0.34  -0.36  -0.15    -0.02  -0.02  -0.01
    23   6    -0.09  -0.10  -0.08    -0.14   0.19  -0.01    -0.01   0.01   0.00
    24   1    -0.07   0.36   0.06     0.08   0.02   0.18     0.00   0.02   0.00
    25   1    -0.13   0.21  -0.04    -0.01   0.03   0.07     0.00   0.00   0.00
    26   6    -0.01   0.00   0.03     0.06  -0.02  -0.05     0.01   0.00   0.00
    27   7     0.10  -0.08   0.09    -0.05  -0.01  -0.03     0.00   0.00   0.00
    28   1    -0.12  -0.02  -0.13     0.13  -0.11   0.07     0.00   0.00   0.00
    29   1    -0.10   0.31  -0.26     0.24  -0.06   0.07     0.02   0.00   0.00
    30   1    -0.28  -0.13  -0.22    -0.35   0.41  -0.06    -0.01   0.01   0.00
    31   1     0.07  -0.13   0.10     0.31  -0.09   0.05     0.01   0.00   0.00
    32   8    -0.01  -0.01  -0.01     0.10   0.01   0.01     0.00   0.00   0.00
    33   8     0.02   0.04   0.02    -0.05  -0.07  -0.03     0.00   0.00   0.00
    34   1     0.03   0.04   0.02    -0.04   0.14   0.06     0.00   0.02   0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1051.1592              1079.3921              1083.8662
 Red. masses --      2.7943                 1.9032                 1.5316
 Frc consts  --      1.8191                 1.3065                 1.0601
 IR Inten    --     26.6980                 3.8341                11.4139
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.11   0.12    -0.03   0.02   0.13     0.00   0.00   0.00
     2   6     0.14   0.00   0.01     0.08  -0.07  -0.04     0.00   0.00   0.00
     3   6     0.07   0.06  -0.13    -0.08   0.01  -0.10     0.00   0.00   0.00
     4   1    -0.11  -0.01   0.14     0.07  -0.22   0.13    -0.01   0.00   0.01
     5   1    -0.13  -0.26   0.45    -0.27  -0.01   0.04     0.00   0.00   0.00
     6   6    -0.10   0.16  -0.09     0.10   0.01   0.09     0.00   0.00   0.00
     7   1     0.23  -0.12  -0.06    -0.28   0.25   0.11    -0.01   0.01   0.00
     8   1    -0.02   0.14  -0.18     0.20   0.07  -0.14     0.00   0.00   0.00
     9   7    -0.12  -0.04  -0.02    -0.04   0.02  -0.02     0.00   0.00   0.00
    10   1     0.36  -0.11  -0.10     0.30  -0.08   0.24    -0.01   0.00   0.00
    11   1     0.02  -0.12   0.09    -0.04   0.17  -0.20     0.00   0.00   0.00
    12   1    -0.06  -0.05  -0.03    -0.14   0.25  -0.21     0.01   0.00   0.00
    13   6     0.04   0.02   0.02    -0.02  -0.07  -0.05     0.00   0.00   0.00
    14   1    -0.35   0.27  -0.14     0.45  -0.06   0.08     0.01  -0.01   0.00
    15   8     0.08   0.00   0.00    -0.04   0.01   0.01     0.00   0.00   0.00
    16   8    -0.05  -0.05   0.06     0.02   0.03  -0.02     0.00   0.00   0.00
    17   1    -0.04   0.02  -0.04     0.02  -0.01   0.03     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.07  -0.01   0.06
    19   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.09  -0.04
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.12  -0.02
    21   1    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.26  -0.32  -0.14
    22   1    -0.01  -0.02  -0.01     0.00   0.00   0.00    -0.18  -0.21  -0.08
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.07  -0.05   0.04
    24   1     0.00   0.02   0.00     0.00   0.00   0.00    -0.16   0.42  -0.11
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.03   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.02
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.03  -0.03
    28   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.02   0.01  -0.01
    29   1     0.01   0.00   0.00     0.00   0.00   0.00     0.33  -0.13   0.15
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.32  -0.13   0.18
    31   1     0.01   0.00   0.00     0.01   0.00   0.00    -0.36   0.15  -0.12
    32   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.00
    34   1     0.00   0.01   0.01     0.00   0.00   0.00     0.01  -0.03   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1116.8202              1144.4672              1148.3579
 Red. masses --      1.4523                 3.2851                 2.9405
 Frc consts  --      1.0673                 2.5352                 2.2846
 IR Inten    --     84.5233                50.9968                58.7658
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.11   0.05   0.02    -0.02  -0.01   0.00
     2   6    -0.01   0.00   0.00    -0.15   0.03  -0.13     0.02   0.00   0.02
     3   6     0.00   0.00   0.00    -0.06  -0.09  -0.02     0.01   0.01   0.00
     4   1     0.01   0.00  -0.01     0.24  -0.17  -0.02    -0.04   0.02   0.02
     5   1     0.00   0.00   0.00    -0.10   0.06  -0.16     0.02   0.00   0.01
     6   6     0.00   0.01   0.00     0.01   0.19  -0.08     0.00  -0.03   0.01
     7   1     0.00  -0.01   0.01    -0.09  -0.05   0.29     0.00   0.02  -0.05
     8   1     0.00   0.00   0.00     0.29   0.00  -0.08    -0.03  -0.01   0.02
     9   7     0.00  -0.01   0.00     0.02  -0.18   0.17    -0.01   0.03  -0.02
    10   1     0.00   0.00   0.00    -0.05   0.04   0.07     0.00   0.00  -0.01
    11   1    -0.01   0.00   0.00    -0.25   0.16  -0.22     0.05  -0.03   0.03
    12   1    -0.01   0.00   0.00     0.17  -0.05   0.01     0.02   0.00  -0.01
    13   6     0.00   0.00   0.00     0.02   0.03  -0.01     0.00   0.00   0.00
    14   1     0.00   0.01  -0.01     0.21   0.39  -0.31    -0.02  -0.06   0.04
    15   8     0.00   0.00   0.00     0.04   0.00   0.00    -0.01   0.00   0.00
    16   8     0.00   0.00   0.00    -0.03  -0.03   0.04     0.00   0.00  -0.01
    17   1     0.00   0.00   0.00    -0.02   0.01  -0.01     0.00   0.00   0.00
    18   6    -0.02   0.03   0.05     0.01  -0.04   0.02    -0.04  -0.08   0.10
    19   6     0.04  -0.03  -0.05    -0.02   0.02  -0.01     0.02   0.06  -0.12
    20   6    -0.06   0.02   0.02     0.02   0.00   0.02     0.03  -0.03   0.16
    21   1     0.20  -0.04   0.08     0.01   0.00   0.02     0.14  -0.29   0.08
    22   1    -0.18  -0.06  -0.01    -0.07   0.00  -0.01    -0.29   0.25   0.13
    23   6     0.10   0.00  -0.03    -0.04  -0.05  -0.03    -0.16  -0.05  -0.19
    24   1    -0.06   0.00  -0.19     0.01   0.02   0.03    -0.06   0.14  -0.17
    25   1     0.11   0.15   0.06    -0.01   0.00   0.00     0.34  -0.23   0.32
    26   6    -0.01  -0.02   0.05     0.00  -0.01   0.00     0.01  -0.05   0.05
    27   7    -0.09   0.01  -0.03     0.02   0.05   0.00     0.13   0.11   0.00
    28   1     0.06  -0.32   0.09     0.03  -0.01   0.03    -0.06  -0.24   0.08
    29   1     0.05   0.19  -0.20    -0.02  -0.03   0.01    -0.03   0.09  -0.14
    30   1     0.23  -0.13   0.01    -0.05  -0.06  -0.04     0.07  -0.06  -0.04
    31   1     0.60  -0.37   0.17     0.03   0.06   0.00    -0.30  -0.04  -0.05
    32   8    -0.03   0.01  -0.01    -0.01   0.00   0.00     0.00   0.00  -0.02
    33   8     0.01   0.01   0.00     0.01   0.01   0.01     0.02   0.04   0.01
    34   1     0.00  -0.07  -0.04     0.01   0.02   0.01     0.02   0.10   0.03
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1151.5866              1179.7240              1190.9890
 Red. masses --      2.1607                 2.3480                 1.2872
 Frc consts  --      1.6883                 1.9253                 1.0758
 IR Inten    --     48.9136                 2.1250               148.0262
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.01   0.00     0.02  -0.09   0.00     0.00  -0.04  -0.02
     2   6    -0.02   0.00  -0.02    -0.01   0.08  -0.01     0.01   0.05   0.02
     3   6    -0.01  -0.01   0.00    -0.09   0.10   0.08    -0.02   0.02   0.01
     4   1     0.03  -0.03   0.00     0.04   0.18  -0.14    -0.22  -0.07   0.23
     5   1    -0.02   0.01  -0.02     0.11  -0.12   0.13     0.21   0.05  -0.12
     6   6     0.00   0.03  -0.01     0.25  -0.02  -0.10     0.05   0.02  -0.01
     7   1    -0.01  -0.01   0.04     0.08  -0.10   0.01    -0.16   0.18  -0.12
     8   1     0.04   0.00  -0.01    -0.47   0.32  -0.02     0.09  -0.14   0.10
     9   7     0.00  -0.03   0.03    -0.04  -0.06   0.02    -0.11  -0.01   0.00
    10   1     0.00   0.00   0.01     0.26  -0.05  -0.17     0.03   0.00  -0.16
    11   1    -0.04   0.02  -0.03    -0.20  -0.05   0.08     0.20  -0.15   0.14
    12   1     0.02  -0.01   0.00    -0.42  -0.14   0.20     0.68  -0.19  -0.07
    13   6     0.00   0.00   0.00    -0.01   0.02  -0.01    -0.01  -0.01  -0.01
    14   1     0.02   0.06  -0.04     0.16  -0.11   0.01     0.29   0.00  -0.05
    15   8     0.01   0.00   0.00    -0.03   0.00  -0.01    -0.01   0.00   0.00
    16   8     0.00   0.00   0.01    -0.01  -0.01   0.01     0.00   0.00   0.01
    17   1     0.00   0.00   0.00    -0.02  -0.09   0.12     0.00   0.00   0.00
    18   6    -0.07   0.11  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.07  -0.03  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.07  -0.01   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00  -0.19  -0.03     0.00   0.00   0.00     0.00   0.01   0.00
    22   1     0.15   0.19   0.12     0.00   0.00   0.00     0.00  -0.01   0.00
    23   6     0.04   0.17   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.09   0.01  -0.22     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.28  -0.18   0.20     0.00  -0.01   0.00    -0.01   0.01  -0.01
    26   6     0.01   0.00   0.02     0.00   0.00   0.00     0.01   0.00   0.00
    27   7     0.01  -0.17   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.18  -0.06  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.07   0.13  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.23   0.24   0.16     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.54  -0.21  -0.09    -0.02   0.00   0.00     0.02  -0.01   0.00
    32   8     0.03   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8    -0.02  -0.03  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.02  -0.01  -0.01     0.00   0.01   0.00     0.00   0.02   0.01
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1250.1116              1252.7381              1264.5840
 Red. masses --      1.2841                 1.2754                 1.3779
 Frc consts  --      1.1823                 1.1793                 1.2983
 IR Inten    --    214.4402                82.9005                39.1059
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.02   0.04     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.02   0.00  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.02   0.00  -0.04     0.00   0.00   0.00
     4   1     0.01   0.01  -0.01     0.02  -0.08   0.06     0.00   0.00   0.00
     5   1    -0.01   0.00   0.01     0.03   0.11  -0.17     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.01   0.01   0.02     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.10  -0.13   0.13     0.00   0.00   0.00
     8   1    -0.01   0.01   0.00     0.06   0.00  -0.05     0.00   0.00   0.00
     9   7     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.23   0.08  -0.05     0.00   0.00   0.00
    11   1    -0.01   0.01  -0.01     0.19  -0.07   0.04     0.00   0.00   0.00
    12   1    -0.01   0.01   0.00    -0.04  -0.11   0.11     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.01   0.02  -0.07     0.00   0.00   0.00
    14   1    -0.01   0.00  -0.01    -0.05  -0.19   0.23     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.07   0.01   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.07   0.01  -0.01     0.00   0.00   0.00
    17   1     0.01   0.03  -0.04    -0.15  -0.47   0.64     0.00   0.00   0.00
    18   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.10   0.02  -0.03
    19   6     0.00   0.01   0.01     0.00   0.00   0.00    -0.06  -0.07  -0.02
    20   6     0.00  -0.02  -0.02     0.00   0.00   0.00    -0.01   0.08   0.05
    21   1     0.06   0.09   0.03     0.00   0.00   0.00    -0.31  -0.31  -0.15
    22   1    -0.06  -0.07  -0.03     0.00   0.00   0.00     0.44   0.45   0.19
    23   6     0.02   0.02   0.01     0.00   0.00   0.00    -0.02  -0.01  -0.03
    24   1    -0.04   0.07  -0.02     0.00   0.00   0.00     0.15  -0.28   0.13
    25   1    -0.02   0.02  -0.04     0.00   0.00   0.00     0.06   0.00   0.10
    26   6     0.00  -0.04  -0.03     0.00   0.00   0.00     0.00  -0.03   0.02
    27   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.01   0.00
    28   1     0.03  -0.05   0.03     0.00   0.00   0.00     0.07   0.11  -0.05
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.16   0.14  -0.11
    30   1     0.04   0.14   0.08     0.00   0.01   0.00     0.03  -0.20  -0.07
    31   1    -0.04  -0.05   0.00     0.00   0.00   0.00     0.15   0.02   0.03
    32   8    -0.09  -0.01   0.00     0.00   0.00   0.00    -0.03   0.00  -0.01
    33   8     0.08  -0.03  -0.01     0.00   0.00   0.00     0.02   0.00   0.00
    34   1     0.13   0.86   0.39     0.01   0.04   0.02     0.03   0.19   0.08
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1279.4821              1280.2677              1310.0444
 Red. masses --      1.4421                 1.2851                 1.3554
 Frc consts  --      1.3910                 1.2411                 1.3706
 IR Inten    --     38.2366                40.2599                35.9168
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01     0.00  -0.04  -0.08    -0.01   0.03   0.04
     2   6     0.00   0.00   0.00    -0.03   0.00   0.02     0.00  -0.06  -0.06
     3   6     0.00   0.00   0.00     0.03   0.01   0.04     0.02   0.03   0.03
     4   1     0.01  -0.01   0.00    -0.14   0.08   0.02     0.27   0.14  -0.31
     5   1     0.00   0.01  -0.02     0.00  -0.16   0.23    -0.30  -0.13   0.26
     6   6     0.00   0.00   0.00    -0.04  -0.02   0.02     0.02  -0.09  -0.01
     7   1     0.01  -0.02   0.02    -0.21   0.28  -0.23     0.08  -0.04  -0.06
     8   1     0.00   0.01  -0.01     0.03  -0.15   0.13    -0.26   0.20  -0.05
     9   7     0.00   0.00   0.00     0.04   0.00   0.02    -0.05   0.03   0.04
    10   1    -0.03   0.01  -0.01     0.38  -0.13   0.07    -0.19   0.05   0.10
    11   1     0.02  -0.01   0.00    -0.34   0.10  -0.04     0.16   0.06  -0.15
    12   1     0.00  -0.01   0.01    -0.01   0.19  -0.14     0.50   0.03  -0.13
    13   6     0.00   0.00   0.00     0.00   0.03  -0.02     0.00   0.02   0.04
    14   1    -0.01  -0.01   0.01     0.14   0.12  -0.16    -0.02   0.14  -0.24
    15   8     0.00   0.00   0.00     0.05   0.00   0.00     0.01   0.00  -0.01
    16   8     0.00   0.00   0.00    -0.04   0.00  -0.01    -0.01   0.01  -0.03
    17   1     0.01   0.02  -0.03    -0.09  -0.28   0.39    -0.03  -0.12   0.17
    18   6     0.00  -0.03  -0.09     0.00   0.00  -0.01     0.00   0.00   0.00
    19   6     0.00   0.05   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00  -0.05   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.19  -0.06  -0.06    -0.01   0.00   0.00     0.01  -0.01   0.00
    22   1     0.03  -0.09  -0.06     0.00  -0.01   0.00     0.00   0.00   0.00
    23   6     0.01   0.08  -0.08     0.00   0.00  -0.01     0.00   0.00   0.00
    24   1    -0.18   0.36  -0.17    -0.01   0.02  -0.01     0.00  -0.01   0.00
    25   1     0.19  -0.35   0.13     0.01  -0.02   0.01     0.00   0.01   0.00
    26   6     0.00   0.00   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    27   7    -0.03   0.00   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.07   0.30  -0.13     0.00   0.02  -0.01    -0.01   0.01  -0.01
    29   1     0.04  -0.27   0.24     0.00  -0.02   0.01     0.02  -0.01   0.01
    30   1     0.15  -0.25  -0.13     0.01  -0.01   0.00    -0.01  -0.01  -0.01
    31   1     0.39   0.08   0.14     0.02   0.00   0.01     0.01   0.01   0.00
    32   8    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.04   0.01     0.00   0.02   0.01     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1311.1372              1328.2946              1347.6711
 Red. masses --      1.2839                 1.1772                 1.3648
 Frc consts  --      1.3004                 1.2238                 1.4604
 IR Inten    --      2.7666                32.2933                11.4304
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.03   0.02   0.00    -0.02  -0.06   0.03
     2   6     0.00   0.00   0.00    -0.02   0.01   0.02     0.05   0.02   0.00
     3   6     0.00   0.00   0.00    -0.01  -0.04  -0.02    -0.03   0.10  -0.03
     4   1    -0.01   0.00   0.01    -0.21  -0.26   0.39     0.08   0.11  -0.15
     5   1     0.01   0.00  -0.01     0.14   0.15  -0.25     0.22   0.09  -0.21
     6   6     0.00   0.00   0.00     0.00  -0.07   0.00    -0.08  -0.04   0.02
     7   1     0.00   0.00   0.00     0.13  -0.21   0.17     0.40  -0.39   0.14
     8   1     0.01  -0.01   0.00    -0.24   0.36  -0.24     0.12  -0.24   0.15
     9   7     0.00   0.00   0.00     0.01   0.04   0.00    -0.01  -0.01   0.02
    10   1     0.00   0.00   0.00     0.33  -0.11   0.05    -0.06   0.05  -0.09
    11   1    -0.01   0.00   0.01    -0.16   0.06  -0.02    -0.39   0.09  -0.04
    12   1    -0.02   0.00   0.00     0.16   0.06  -0.06     0.05   0.13  -0.12
    13   6     0.00   0.00   0.00     0.00   0.01   0.05     0.00  -0.03   0.03
    14   1     0.00   0.00   0.01    -0.18   0.14  -0.17     0.41   0.01  -0.13
    15   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.01  -0.03     0.01   0.02  -0.02
    17   1     0.00   0.00   0.00    -0.01  -0.05   0.06     0.01   0.00   0.01
    18   6    -0.06   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.07  -0.03  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.06   0.00   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.12  -0.19   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.01   0.11   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.05  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.02  -0.21  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.01   0.30   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.29   0.17  -0.17     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.43  -0.26   0.25     0.00   0.00   0.00     0.00   0.00   0.00
    30   1    -0.40   0.00  -0.29     0.00   0.00   0.00     0.01   0.00   0.00
    31   1     0.09   0.21   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01   0.07   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1354.2056              1381.4557              1391.7381
 Red. masses --      1.3796                 1.4314                 1.4381
 Frc consts  --      1.4907                 1.6095                 1.6411
 IR Inten    --     61.3479                76.2788                67.5757
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.08   0.06  -0.09     0.00   0.01  -0.01
     2   6     0.00   0.00   0.00     0.00  -0.03   0.01     0.01   0.00   0.01
     3   6     0.00   0.00   0.00    -0.03   0.04   0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.20  -0.21   0.34    -0.03  -0.02   0.05
     5   1     0.00   0.00   0.00    -0.28  -0.23   0.42    -0.03  -0.02   0.03
     6   6     0.00   0.00   0.00    -0.05  -0.01  -0.02     0.00   0.00   0.01
     7   1     0.00   0.00   0.00     0.23  -0.27   0.12    -0.01   0.01   0.01
     8   1     0.00   0.00   0.00    -0.11   0.07   0.01    -0.02   0.02  -0.01
     9   7     0.00   0.00   0.00     0.00   0.01   0.00     0.00  -0.01  -0.01
    10   1     0.00   0.00   0.00    -0.12   0.02   0.07    -0.09   0.03  -0.03
    11   1     0.00   0.00   0.00    -0.01   0.01  -0.01     0.03  -0.02   0.03
    12   1     0.01   0.00   0.00     0.06  -0.02   0.02    -0.07   0.00  -0.01
    13   6     0.00   0.00   0.00     0.01   0.03  -0.09     0.00  -0.01   0.02
    14   1     0.00   0.01  -0.01     0.42  -0.24   0.11     0.06   0.08  -0.08
    15   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    16   8     0.00   0.00   0.00    -0.01  -0.03   0.05     0.00   0.01  -0.01
    17   1     0.00   0.00   0.00     0.01   0.09  -0.13     0.00  -0.02   0.03
    18   6     0.03   0.00  -0.03     0.00   0.00   0.00     0.03  -0.04   0.01
    19   6    -0.05   0.01   0.01     0.00   0.00   0.00     0.10   0.09   0.03
    20   6     0.00  -0.06   0.05     0.00   0.00   0.00    -0.05   0.04  -0.01
    21   1    -0.17  -0.05  -0.06     0.00   0.00   0.00    -0.28  -0.37  -0.14
    22   1     0.12   0.19   0.08     0.00   0.00   0.00    -0.27  -0.31  -0.14
    23   6     0.09  -0.05   0.01     0.00   0.00   0.00     0.01  -0.04  -0.02
    24   1    -0.23   0.43  -0.22     0.00   0.01   0.00     0.11  -0.35   0.01
    25   1     0.06  -0.02   0.07     0.00   0.00   0.00     0.04  -0.10   0.04
    26   6    -0.01  -0.05  -0.07     0.00   0.00   0.00    -0.01  -0.05  -0.04
    27   7    -0.02   0.01   0.00     0.00   0.00   0.00    -0.03  -0.01   0.03
    28   1     0.19  -0.04   0.09     0.01  -0.01   0.01    -0.22   0.15  -0.17
    29   1    -0.11   0.04  -0.05     0.00   0.00   0.00    -0.25   0.09  -0.09
    30   1    -0.43   0.53  -0.10    -0.01  -0.01  -0.02     0.06   0.36   0.18
    31   1     0.01  -0.12   0.03    -0.01   0.00   0.00     0.08   0.07   0.03
    32   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    33   8     0.01   0.05   0.03     0.00   0.00   0.00     0.01   0.04   0.02
    34   1     0.00  -0.12  -0.05     0.00   0.00   0.00     0.01  -0.04  -0.02
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1394.8974              1399.7858              1411.0061
 Red. masses --      1.4494                 1.3577                 1.5130
 Frc consts  --      1.6615                 1.5674                 1.7748
 IR Inten    --    140.1784                80.3298                88.1907
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.04   0.04     0.00   0.00   0.00    -0.05  -0.01   0.06
     2   6    -0.06  -0.02  -0.04    -0.01   0.00   0.00     0.00   0.02   0.00
     3   6    -0.01   0.02  -0.01     0.00   0.00   0.00     0.10  -0.06   0.04
     4   1     0.15   0.09  -0.19     0.02   0.00  -0.02     0.10   0.07  -0.14
     5   1     0.09   0.04  -0.10     0.00   0.00   0.01     0.15   0.17  -0.27
     6   6     0.00  -0.01  -0.03     0.00   0.00   0.00    -0.10   0.01   0.01
     7   1     0.07  -0.07  -0.01     0.02  -0.02   0.00    -0.08   0.14  -0.17
     8   1     0.08  -0.08   0.04     0.01  -0.01   0.01    -0.36   0.44  -0.22
     9   7     0.01   0.07   0.05     0.00   0.01   0.00     0.01  -0.02  -0.01
    10   1     0.45  -0.16   0.15     0.07  -0.02   0.02     0.00   0.01  -0.05
    11   1    -0.09   0.10  -0.12     0.01   0.01  -0.01     0.10  -0.03   0.03
    12   1     0.36  -0.03   0.05     0.05  -0.01   0.01    -0.09   0.03  -0.03
    13   6     0.01   0.05  -0.10     0.00   0.00  -0.01     0.01   0.04  -0.09
    14   1    -0.23  -0.39   0.38    -0.02  -0.05   0.05     0.57  -0.07  -0.06
    15   8     0.00   0.00   0.01     0.00   0.00   0.00     0.01   0.00   0.01
    16   8    -0.01  -0.04   0.05     0.00   0.00   0.01    -0.02  -0.03   0.04
    17   1     0.01   0.10  -0.14     0.00   0.01  -0.02    -0.01   0.05  -0.07
    18   6     0.01  -0.01   0.00    -0.01   0.01  -0.03     0.00   0.00   0.00
    19   6     0.02   0.03   0.01    -0.02  -0.02  -0.04     0.00   0.01   0.00
    20   6    -0.02   0.01   0.00     0.05  -0.05   0.02     0.00  -0.01   0.00
    21   1    -0.09  -0.10  -0.04     0.08   0.01   0.03    -0.03  -0.03  -0.01
    22   1    -0.08  -0.08  -0.04     0.13   0.17   0.06     0.00   0.00   0.00
    23   6     0.01  -0.01   0.00    -0.08  -0.01  -0.05     0.00   0.00   0.00
    24   1     0.02  -0.08  -0.01     0.00   0.09   0.03    -0.01   0.01   0.00
    25   1     0.03  -0.05   0.02    -0.20   0.42  -0.16    -0.02   0.05  -0.02
    26   6     0.00   0.00   0.00     0.00  -0.07  -0.03     0.00   0.00   0.00
    27   7     0.00   0.00   0.00    -0.02  -0.01   0.06     0.00   0.00   0.00
    28   1    -0.03   0.01  -0.02    -0.09   0.15  -0.09     0.01  -0.01   0.01
    29   1    -0.08   0.04  -0.04     0.16  -0.14   0.13    -0.01   0.00   0.00
    30   1    -0.05   0.04  -0.02     0.46   0.31   0.45     0.01  -0.01   0.00
    31   1     0.00   0.02   0.00     0.14  -0.03   0.09     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.01   0.05   0.02     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00  -0.09  -0.04     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1413.3302              1426.2680              1441.1123
 Red. masses --      1.4324                 1.4152                 1.3699
 Frc consts  --      1.6858                 1.6962                 1.6763
 IR Inten    --     73.2283                75.2070                 5.4721
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01     0.03  -0.01   0.02     0.00   0.00   0.00
     2   6     0.01   0.00   0.00    -0.14   0.03   0.00     0.00   0.00   0.00
     3   6    -0.01   0.00   0.00    -0.02   0.04  -0.01     0.00   0.00   0.00
     4   1    -0.02  -0.01   0.02     0.12   0.02  -0.08     0.00   0.00   0.00
     5   1    -0.01  -0.01   0.01    -0.03  -0.05   0.08     0.00   0.00   0.00
     6   6     0.01   0.00   0.00    -0.05   0.00   0.01     0.00   0.00   0.00
     7   1    -0.01   0.00   0.01     0.13  -0.14   0.07     0.00   0.00   0.01
     8   1     0.02  -0.03   0.01     0.05  -0.10   0.06     0.01  -0.01   0.00
     9   7     0.00   0.00   0.00     0.03   0.00  -0.05     0.00   0.00   0.00
    10   1    -0.04   0.02  -0.01     0.46  -0.18   0.05     0.00   0.00   0.00
    11   1    -0.05   0.01   0.00     0.70  -0.14   0.10     0.02  -0.01   0.01
    12   1    -0.01   0.01   0.00    -0.12  -0.07   0.06    -0.01   0.01  -0.01
    13   6     0.00   0.00   0.01    -0.01  -0.04   0.06     0.00   0.00   0.00
    14   1    -0.05   0.02  -0.01     0.25   0.07  -0.11    -0.01   0.02  -0.01
    15   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.01   0.02  -0.03     0.00   0.00   0.00
    17   1     0.00  -0.01   0.01     0.00  -0.03   0.05     0.00   0.00   0.00
    18   6     0.00  -0.02  -0.01     0.00   0.00   0.00    -0.11   0.03  -0.10
    19   6     0.05   0.08   0.00     0.00   0.00   0.00     0.04   0.01   0.05
    20   6     0.02  -0.11   0.04     0.00  -0.01   0.00    -0.03   0.04  -0.01
    21   1    -0.33  -0.41  -0.16    -0.01  -0.01  -0.01    -0.20  -0.24  -0.08
    22   1    -0.09   0.02   0.00    -0.01   0.00   0.00     0.11  -0.07  -0.03
    23   6    -0.01   0.04   0.03     0.00   0.01   0.00    -0.02  -0.02  -0.01
    24   1    -0.10   0.16  -0.04    -0.01   0.02   0.00     0.09  -0.22   0.07
    25   1    -0.20   0.63  -0.17    -0.01   0.03  -0.01     0.05  -0.07   0.04
    26   6     0.01   0.07   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.01  -0.02  -0.02     0.00   0.00   0.00     0.03   0.04   0.00
    28   1     0.13  -0.07   0.08     0.01  -0.01   0.01     0.55  -0.25   0.37
    29   1    -0.17   0.09  -0.10    -0.02   0.01  -0.01     0.29  -0.27   0.21
    30   1     0.02  -0.21  -0.06    -0.01  -0.04  -0.03     0.03   0.07   0.07
    31   1    -0.05   0.03  -0.04    -0.01   0.01  -0.01    -0.02  -0.24   0.05
    32   8     0.01  -0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    33   8    -0.02  -0.05  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01   0.04   0.03     0.00   0.01   0.01     0.00   0.01   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1474.8538              1485.9883              1520.1416
 Red. masses --      2.1589                 1.5903                 1.9468
 Frc consts  --      2.7669                 2.0690                 2.6506
 IR Inten    --    323.1871                76.3769               295.8416
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.02  -0.06  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.03  -0.03   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.02  -0.02   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     6   6    -0.07   0.12  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
     7   1    -0.06   0.07  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.09   0.16  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.00   0.05  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.06  -0.04   0.14     0.00   0.00   0.01     0.00   0.00   0.00
    11   1    -0.33   0.11  -0.13    -0.02   0.01  -0.01     0.01   0.00   0.00
    12   1     0.13  -0.42   0.41     0.02  -0.02   0.01    -0.02   0.01  -0.01
    13   6    -0.03  -0.15   0.16     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.25  -0.36   0.30     0.00  -0.01   0.01     0.00  -0.01   0.01
    15   8     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.03   0.06  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.01  -0.10   0.13     0.00   0.00   0.00     0.00   0.00   0.01
    18   6     0.00   0.00  -0.01    -0.04   0.02   0.03    -0.03   0.02   0.02
    19   6     0.00   0.00   0.00     0.01   0.00   0.01    -0.01  -0.01  -0.01
    20   6     0.00   0.00   0.00     0.00  -0.02  -0.01     0.00   0.02   0.02
    21   1    -0.01  -0.01   0.00    -0.03   0.04  -0.03     0.01   0.06  -0.01
    22   1     0.01   0.00   0.00    -0.05  -0.02   0.02     0.01   0.07   0.05
    23   6     0.00   0.00   0.00    -0.01   0.08   0.00     0.03  -0.12  -0.09
    24   1     0.00  -0.01   0.00    -0.02   0.02   0.03     0.01   0.00  -0.09
    25   1     0.00   0.00   0.00     0.04   0.00   0.00    -0.01  -0.10   0.04
    26   6     0.00   0.00   0.00    -0.01  -0.15  -0.05     0.02   0.19   0.07
    27   7     0.00   0.00   0.00     0.00  -0.07  -0.02    -0.02  -0.06   0.02
    28   1     0.02   0.00   0.01     0.25  -0.23   0.24     0.14  -0.10   0.14
    29   1     0.01  -0.01   0.01     0.03   0.10  -0.09     0.06   0.07  -0.06
    30   1     0.00   0.00   0.00     0.04  -0.22  -0.10     0.09   0.49   0.21
    31   1    -0.01  -0.04   0.01     0.14   0.80  -0.15     0.23   0.68  -0.07
    32   8     0.00   0.00   0.00    -0.02   0.01   0.00     0.01  -0.02  -0.01
    33   8     0.00   0.00   0.00     0.02   0.07   0.03    -0.03  -0.08  -0.04
    34   1     0.00   0.00   0.00     0.02  -0.08  -0.04    -0.02   0.09   0.03
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1530.5623              1549.0970              1549.2571
 Red. masses --      1.2756                 1.1010                 1.0913
 Frc consts  --      1.7607                 1.5567                 1.5432
 IR Inten    --     11.3669                 3.4534                12.4238
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.01   0.00     0.06  -0.04   0.02     0.00   0.00   0.00
     2   6    -0.01   0.03   0.02     0.01   0.00  -0.02     0.00   0.00   0.00
     3   6    -0.01  -0.01   0.03    -0.02   0.00   0.02     0.00   0.00   0.00
     4   1    -0.08   0.10   0.05    -0.26   0.51   0.12    -0.02   0.04   0.01
     5   1    -0.10  -0.01  -0.07    -0.48  -0.02  -0.35    -0.04   0.00  -0.03
     6   6    -0.01   0.02  -0.09     0.00  -0.01   0.03     0.00   0.00   0.00
     7   1     0.04  -0.07  -0.20     0.06  -0.10  -0.24     0.00  -0.01  -0.02
     8   1     0.11   0.17  -0.07     0.25   0.12  -0.07     0.02   0.01  -0.01
     9   7     0.00  -0.05   0.06     0.00   0.01  -0.02     0.00   0.00   0.00
    10   1    -0.05   0.04  -0.01     0.02   0.04   0.20     0.00   0.00   0.02
    11   1     0.15  -0.11   0.12    -0.09  -0.15   0.08    -0.01  -0.01   0.01
    12   1     0.01   0.57  -0.54    -0.01  -0.15   0.14     0.00  -0.01   0.01
    13   6    -0.01  -0.05   0.05     0.00   0.01  -0.01     0.00   0.00   0.00
    14   1    -0.08  -0.32   0.26     0.02   0.10  -0.08     0.00   0.01  -0.01
    15   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.01   0.02  -0.02     0.00   0.00   0.01     0.00   0.00   0.00
    17   1     0.00  -0.03   0.03     0.00   0.01  -0.01     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.04   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.02  -0.04
    21   1     0.00   0.00   0.00     0.02  -0.03   0.03    -0.25   0.37  -0.34
    22   1     0.00   0.00   0.00     0.03  -0.01  -0.02    -0.38   0.20   0.31
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    24   1     0.00   0.00   0.01     0.00  -0.01  -0.04    -0.03   0.09   0.43
    25   1     0.00   0.00   0.00    -0.04  -0.01  -0.01     0.40   0.17   0.10
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    28   1     0.01   0.00   0.01     0.00   0.00   0.00    -0.02   0.00  -0.02
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.03   0.03
    30   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.01   0.03   0.02
    31   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.02  -0.04   0.02
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1557.9715              1563.1086              1573.0919
 Red. masses --      1.0977                 1.0883                 1.1079
 Frc consts  --      1.5699                 1.5667                 1.6154
 IR Inten    --      8.1830                13.9683                 0.1088
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01  -0.01   0.00    -0.04   0.02  -0.01
     2   6     0.00   0.00   0.00     0.01   0.03  -0.05     0.01   0.02  -0.05
     3   6     0.00   0.00   0.00     0.04   0.00  -0.04    -0.04   0.00   0.03
     4   1     0.00   0.00   0.00    -0.03   0.07   0.01     0.16  -0.31  -0.08
     5   1     0.00   0.00   0.00    -0.05   0.00  -0.06     0.30   0.02   0.21
     6   6     0.00   0.00   0.00    -0.01   0.01  -0.02     0.01  -0.01   0.02
     7   1     0.00   0.00   0.00    -0.09   0.16   0.42     0.08  -0.14  -0.37
     8   1     0.00   0.00   0.00    -0.40  -0.23   0.12     0.35   0.20  -0.10
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    10   1     0.00   0.00   0.00     0.01   0.14   0.48     0.00   0.13   0.42
    11   1     0.00   0.00   0.00    -0.13  -0.44   0.27    -0.13  -0.37   0.21
    12   1     0.00   0.00   0.00     0.02   0.07  -0.07    -0.02  -0.04   0.04
    13   6     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.01   0.00
    14   1     0.00   0.00   0.00     0.00  -0.05   0.03     0.00   0.06  -0.05
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6    -0.02  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   6    -0.04   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.03  -0.03  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.19  -0.24   0.25     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.26  -0.15  -0.23     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.06   0.13   0.46     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.45   0.18   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.08   0.30   0.09     0.00   0.00   0.00     0.00  -0.02   0.00
    29   1     0.18   0.13  -0.25     0.00   0.00   0.00    -0.01   0.00   0.01
    30   1    -0.01   0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1576.0812              1811.7954              1851.3925
 Red. masses --      1.0954                 9.0772                 9.7881
 Frc consts  --      1.6032                17.5558                19.7671
 IR Inten    --      5.1155               866.5737               494.1382
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
     5   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
     6   6     0.00   0.00   0.00    -0.01   0.00   0.00    -0.06   0.03  -0.04
     7   1     0.00   0.00  -0.01     0.00   0.00  -0.01    -0.01   0.01  -0.01
     8   1     0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
     9   7     0.00   0.00   0.00     0.01   0.00   0.00     0.01   0.00   0.01
    10   1     0.00   0.00   0.01     0.01   0.00   0.01     0.03  -0.01   0.02
    11   1     0.00  -0.01   0.01     0.01  -0.01   0.00    -0.01   0.01  -0.01
    12   1     0.00   0.00   0.00    -0.05   0.00   0.01     0.05  -0.02   0.02
    13   6     0.00   0.00   0.00     0.07   0.00   0.01     0.72  -0.01   0.03
    14   1     0.00   0.00   0.00     0.01   0.00   0.00     0.03  -0.03   0.03
    15   8     0.00   0.00   0.00    -0.04   0.00   0.00    -0.44   0.00  -0.01
    16   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.01  -0.02
    17   1     0.00   0.00   0.00    -0.01  -0.03   0.05    -0.08  -0.29   0.41
    18   6    -0.05  -0.06   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.02  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.02   0.01   0.02    -0.01   0.01  -0.01     0.00   0.00   0.00
    21   1    -0.10   0.14  -0.13    -0.01  -0.02   0.00     0.01   0.01   0.00
    22   1    -0.15   0.06   0.12     0.00  -0.02  -0.02     0.00   0.00   0.00
    23   6     0.00   0.01   0.01    -0.06   0.04   0.03     0.01   0.00   0.00
    24   1     0.03  -0.06  -0.22     0.00   0.00   0.03     0.00   0.00   0.00
    25   1    -0.22  -0.10  -0.05     0.02   0.01   0.01     0.00   0.00   0.00
    26   6     0.00  -0.01   0.00     0.70   0.01  -0.01    -0.07   0.00   0.00
    27   7     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    28   1     0.18   0.59   0.19     0.00  -0.01   0.00    -0.02   0.02  -0.01
    29   1     0.36   0.19  -0.45     0.00  -0.02   0.02     0.00   0.01  -0.01
    30   1     0.00  -0.03  -0.01    -0.07   0.08   0.02     0.01  -0.01   0.00
    31   1    -0.01  -0.08   0.01    -0.05  -0.09   0.00     0.01   0.01   0.00
    32   8     0.00   0.00   0.00    -0.40   0.00   0.01     0.04   0.00   0.00
    33   8     0.00   0.00   0.00    -0.06   0.01   0.01     0.01   0.00   0.00
    34   1     0.00   0.00   0.00    -0.06  -0.49  -0.23     0.01   0.04   0.02
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   3152.5809              3160.2487              3161.0367
 Red. masses --      1.0804                 1.0687                 1.0660
 Frc consts  --      6.3268                 6.2883                 6.2759
 IR Inten    --     18.7577                18.1974                12.5454
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.01   0.01   0.03     0.00   0.00   0.00     0.03   0.00  -0.05
     4   1    -0.01  -0.01  -0.01     0.00   0.00   0.00     0.07   0.03   0.07
     5   1    -0.01   0.06   0.02     0.00   0.00   0.00     0.04  -0.14  -0.06
     6   6    -0.01  -0.05  -0.05     0.00   0.00   0.00    -0.01  -0.03  -0.03
     7   1     0.12   0.10   0.01    -0.01  -0.01   0.00    -0.37  -0.32   0.00
     8   1    -0.02  -0.21  -0.38     0.00   0.01   0.01     0.03   0.35   0.63
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00  -0.01
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.13   0.61   0.62     0.00   0.01   0.01     0.06   0.31   0.32
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.04  -0.03  -0.03     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.01   0.04     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.44   0.15   0.57     0.01   0.00  -0.01
    22   1     0.00   0.00   0.00    -0.07   0.17  -0.25     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.18  -0.07   0.02     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.20  -0.08  -0.52     0.00   0.00   0.01
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00     0.03   0.00  -0.04     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00  -0.03  -0.02     0.00   0.00   0.00
    30   1     0.00   0.00   0.00    -0.03  -0.02   0.04     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   3163.2308              3180.5552              3186.1086
 Red. masses --      1.0632                 1.0616                 1.0863
 Frc consts  --      6.2680                 6.3273                 6.4969
 IR Inten    --     33.4137                35.9288                 4.0509
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.05  -0.03   0.02     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.48  -0.20  -0.44     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.14   0.60   0.24     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00    -0.04  -0.04   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.01   0.09   0.15     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.04  -0.13   0.03     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.09   0.13     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.01   0.03   0.03     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.03  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.01  -0.02  -0.05     0.00   0.00   0.00    -0.01  -0.01   0.00
    21   1    -0.30   0.10   0.38     0.00   0.00   0.00    -0.01   0.00   0.01
    22   1    -0.08   0.18  -0.26     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.01     0.00   0.00   0.00     0.04   0.03  -0.06
    24   1     0.35   0.14  -0.03     0.00   0.00   0.00     0.15   0.06  -0.01
    25   1    -0.25   0.11   0.64     0.00   0.00   0.00    -0.01   0.00   0.03
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.03   0.00  -0.05     0.00   0.00   0.00    -0.03   0.00   0.04
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.03  -0.02
    30   1     0.05   0.03  -0.07     0.00   0.00   0.00    -0.52  -0.33   0.76
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   3193.2528              3195.7003              3214.0781
 Red. masses --      1.0633                 1.0625                 1.1063
 Frc consts  --      6.3882                 6.3934                 6.7332
 IR Inten    --     10.6923                22.8949                 6.1252
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.01   0.04   0.03
     2   6     0.00   0.00   0.00     0.02   0.01  -0.07     0.00  -0.01   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.06  -0.03
     4   1     0.00   0.00   0.00     0.05   0.02   0.04    -0.25  -0.09  -0.22
     5   1     0.00   0.00   0.00     0.05  -0.20  -0.08     0.09  -0.35  -0.13
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
     7   1     0.00   0.00   0.00     0.02   0.02   0.00     0.56   0.48  -0.01
     8   1     0.00   0.00   0.00     0.00  -0.03  -0.05     0.01   0.19   0.35
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00  -0.01   0.00    -0.18  -0.51   0.11     0.04   0.11  -0.03
    11   1     0.00   0.01   0.02     0.01   0.45   0.66     0.00   0.00   0.01
    12   1     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.01   0.00     0.01   0.06   0.06
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.05   0.04  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.02  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.04   0.10  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.49  -0.02   0.67     0.01   0.00  -0.02     0.00   0.00   0.00
    29   1    -0.08  -0.41  -0.30     0.00   0.01   0.01     0.00   0.00   0.00
    30   1     0.03   0.02  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3224.6418              3230.4728              3232.8859
 Red. masses --      1.1009                 1.1073                 1.1047
 Frc consts  --      6.7446                 6.8085                 6.8027
 IR Inten    --     17.7322                22.3588                20.3563
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.03  -0.05  -0.05     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.02   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.03  -0.04  -0.02     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.43   0.16   0.38     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.13   0.48   0.19     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.33   0.28  -0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.01   0.14   0.26     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.09  -0.24   0.06     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00  -0.04  -0.06     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.03   0.03     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.01   0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    19   6     0.00   0.03  -0.08     0.00   0.00   0.00     0.00  -0.01   0.04
    20   6    -0.03  -0.01   0.01     0.00   0.00   0.00    -0.07  -0.02   0.04
    21   1    -0.22   0.08   0.27     0.00   0.00   0.00     0.14  -0.05  -0.18
    22   1     0.21  -0.46   0.64     0.00   0.00   0.00    -0.08   0.18  -0.24
    23   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    24   1     0.36   0.15  -0.02     0.00   0.00   0.00     0.74   0.31  -0.05
    25   1     0.03  -0.01  -0.08     0.00   0.00   0.00     0.14  -0.07  -0.39
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.05   0.00   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    29   1    -0.03  -0.13  -0.09     0.00   0.00   0.00     0.02   0.08   0.06
    30   1     0.04   0.03  -0.06     0.00   0.00   0.00     0.06   0.04  -0.09
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3257.6327              3258.9716              3577.0679
 Red. masses --      1.1097                 1.1089                 1.0756
 Frc consts  --      6.9383                 6.9392                 8.1085
 IR Inten    --     21.2810                12.4940                37.3643
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.02  -0.09  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.13   0.05   0.11     0.00   0.00   0.00     0.00   0.00   0.00
     5   1    -0.05   0.19   0.07     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.03   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.05  -0.05
    10   1     0.26   0.71  -0.17     0.00   0.00   0.00     0.00   0.01   0.00
    11   1     0.00   0.31   0.47     0.00   0.00   0.00     0.00   0.01   0.02
    12   1     0.00  -0.02  -0.01     0.00   0.00   0.00     0.20   0.67   0.71
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.01   0.00     0.00   0.00   0.00     0.01   0.01   0.01
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.01  -0.06  -0.08     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.07   0.02   0.08     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.02  -0.05   0.06     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.03  -0.01   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00    -0.01   0.00   0.02     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   1     0.00   0.00   0.00    -0.32  -0.02   0.42     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.14   0.67   0.48     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3651.8277              3923.9957              3941.2600
 Red. masses --      1.0763                 1.0676                 1.0672
 Frc consts  --      8.4567                 9.6850                 9.7673
 IR Inten    --     67.9317               258.8362               210.7132
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.99  -0.05   0.08
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   7     0.01  -0.01  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
    28   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    30   1    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.19   0.18   0.96     0.00   0.00   0.00     0.00   0.00   0.00
    32   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   8     0.00   0.00   0.00    -0.06   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     1.00  -0.03  -0.04     0.00   0.00   0.00
    35  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  1 and mass   1.00783
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  7 and mass  14.00307
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  6 and mass  12.00000
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  8 and mass  15.99491
 Atom    16 has atomic number  8 and mass  15.99491
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  6 and mass  12.00000
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  7 and mass  14.00307
 Atom    28 has atomic number  1 and mass   1.00783
 Atom    29 has atomic number  1 and mass   1.00783
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  8 and mass  15.99491
 Atom    33 has atomic number  8 and mass  15.99491
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number 29 and mass  62.92960
 Atom    36 has atomic number 17 and mass  34.96885
 Molecular mass:   328.02511 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3430.268797765.104898078.89488
           X            0.99968  -0.02449   0.00629
           Y            0.02507   0.99250  -0.11965
           Z           -0.00331   0.11977   0.99280
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02525     0.01115     0.01072
 Rotational constants (GHZ):           0.52612     0.23242     0.22339
 Zero-point vibrational energy     810018.7 (Joules/Mol)
                                  193.59911 (Kcal/Mol)
 Warning -- explicit consideration of  28 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     34.71    49.57    68.80    83.54   101.09
          (Kelvin)            117.24   137.54   155.91   164.54   192.21
                              205.94   232.74   293.27   305.28   335.66
                              354.83   393.45   419.66   445.12   469.33
                              584.65   614.72   725.36   726.75   761.55
                              785.31   818.89   891.94   963.88   998.02
                             1035.08  1049.62  1113.70  1129.20  1200.81
                             1270.08  1310.42  1324.32  1362.29  1365.44
                             1387.01  1414.25  1418.41  1474.03  1498.04
                             1512.38  1553.00  1559.44  1606.85  1646.63
                             1652.23  1656.87  1697.36  1713.57  1798.63
                             1802.41  1819.45  1840.89  1842.02  1884.86
                             1886.43  1911.12  1939.00  1948.40  1987.60
                             2002.40  2006.94  2013.98  2030.12  2033.46
                             2052.08  2073.44  2121.98  2138.00  2187.14
                             2202.14  2228.80  2229.03  2241.57  2248.96
                             2263.33  2267.63  2606.77  2663.74  4535.86
                             4546.89  4548.02  4551.18  4576.10  4584.09
                             4594.37  4597.89  4624.34  4639.53  4647.92
                             4651.40  4687.00  4688.93  5146.60  5254.16
                             5645.75  5670.59
 
 Zero-point correction=                           0.308520 (Hartree/Particle)
 Thermal correction to Energy=                    0.327525
 Thermal correction to Enthalpy=                  0.328469
 Thermal correction to Gibbs Free Energy=         0.257958
 Sum of electronic and zero-point Energies=          -2902.016891
 Sum of electronic and thermal Energies=             -2901.997886
 Sum of electronic and thermal Enthalpies=           -2901.996942
 Sum of electronic and thermal Free Energies=        -2902.067453
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  205.525             67.919            148.403
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.259
 Rotational               0.889              2.981             33.731
 Vibrational            203.747             61.957             70.036
 Vibration     1          0.593              1.985              6.262
 Vibration     2          0.594              1.983              5.555
 Vibration     3          0.595              1.978              4.906
 Vibration     4          0.596              1.974              4.522
 Vibration     5          0.598              1.968              4.146
 Vibration     6          0.600              1.962              3.855
 Vibration     7          0.603              1.952              3.542
 Vibration     8          0.606              1.943              3.298
 Vibration     9          0.607              1.938              3.194
 Vibration    10          0.613              1.920              2.894
 Vibration    11          0.616              1.910              2.762
 Vibration    12          0.622              1.889              2.529
 Vibration    13          0.640              1.834              2.098
 Vibration    14          0.643              1.822              2.025
 Vibration    15          0.654              1.790              1.853
 Vibration    16          0.661              1.768              1.755
 Vibration    17          0.676              1.722              1.574
 Vibration    18          0.687              1.689              1.464
 Vibration    19          0.699              1.656              1.366
 Vibration    20          0.710              1.623              1.279
 Vibration    21          0.771              1.456              0.940
 Vibration    22          0.789              1.411              0.868
 Vibration    23          0.859              1.241              0.648
 Vibration    24          0.860              1.239              0.645
 Vibration    25          0.884              1.185              0.589
 Vibration    26          0.901              1.149              0.553
 Vibration    27          0.925              1.098              0.506
 Vibration    28          0.980              0.990              0.417
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.222813-118       -118.652059       -273.206463
 Total V=0       0.180678D+24         23.256905         53.551003
 Vib (Bot)       0.908520-134       -134.041665       -308.642340
 Vib (Bot)    1  0.858485D+01          0.933733          2.149999
 Vib (Bot)    2  0.600822D+01          0.778746          1.793128
 Vib (Bot)    3  0.432395D+01          0.635881          1.464169
 Vib (Bot)    4  0.355717D+01          0.551105          1.268967
 Vib (Bot)    5  0.293527D+01          0.467648          1.076799
 Vib (Bot)    6  0.252676D+01          0.402564          0.926937
 Vib (Bot)    7  0.214857D+01          0.332149          0.764802
 Vib (Bot)    8  0.189065D+01          0.276612          0.636923
 Vib (Bot)    9  0.178928D+01          0.252679          0.581814
 Vib (Bot)   10  0.152459D+01          0.183154          0.421728
 Vib (Bot)   11  0.141934D+01          0.152087          0.350193
 Vib (Bot)   12  0.124907D+01          0.096586          0.222397
 Vib (Bot)   13  0.976772D+00         -0.010207         -0.023502
 Vib (Bot)   14  0.935263D+00         -0.029066         -0.066928
 Vib (Bot)   15  0.843014D+00         -0.074165         -0.170772
 Vib (Bot)   16  0.792654D+00         -0.100916         -0.232368
 Vib (Bot)   17  0.705476D+00         -0.151518         -0.348882
 Vib (Bot)   18  0.655037D+00         -0.183734         -0.423063
 Vib (Bot)   19  0.611440D+00         -0.213646         -0.491938
 Vib (Bot)   20  0.574133D+00         -0.240988         -0.554895
 Vib (Bot)   21  0.436580D+00         -0.359937         -0.828785
 Vib (Bot)   22  0.408683D+00         -0.388614         -0.894817
 Vib (Bot)   23  0.324796D+00         -0.488389         -1.124557
 Vib (Bot)   24  0.323893D+00         -0.489598         -1.127341
 Vib (Bot)   25  0.302342D+00         -0.519501         -1.196195
 Vib (Bot)   26  0.288668D+00         -0.539602         -1.242478
 Vib (Bot)   27  0.270635D+00         -0.567616         -1.306984
 Vib (Bot)   28  0.235916D+00         -0.627243         -1.444281
 Vib (V=0)       0.736715D+08          7.867299         18.115126
 Vib (V=0)    1  0.909940D+01          0.959013          2.208208
 Vib (V=0)    2  0.652899D+01          0.814846          1.876252
 Vib (V=0)    3  0.485276D+01          0.685989          1.579548
 Vib (V=0)    4  0.409214D+01          0.611951          1.409069
 Vib (V=0)    5  0.347755D+01          0.541273          1.246328
 Vib (V=0)    6  0.307575D+01          0.487952          1.123550
 Vib (V=0)    7  0.270598D+01          0.432325          0.995464
 Vib (V=0)    8  0.245565D+01          0.390167          0.898392
 Vib (V=0)    9  0.235783D+01          0.372512          0.857741
 Vib (V=0)   10  0.210449D+01          0.323147          0.744073
 Vib (V=0)   11  0.200484D+01          0.302079          0.695562
 Vib (V=0)   12  0.184543D+01          0.266096          0.612710
 Vib (V=0)   13  0.159731D+01          0.203389          0.468320
 Vib (V=0)   14  0.156053D+01          0.193271          0.445023
 Vib (V=0)   15  0.148014D+01          0.170302          0.392136
 Vib (V=0)   16  0.143718D+01          0.157510          0.362681
 Vib (V=0)   17  0.136469D+01          0.135035          0.310931
 Vib (V=0)   18  0.132406D+01          0.121907          0.280702
 Vib (V=0)   19  0.128985D+01          0.110538          0.254524
 Vib (V=0)   20  0.126133D+01          0.100830          0.232169
 Vib (V=0)   21  0.116378D+01          0.065870          0.151672
 Vib (V=0)   22  0.114577D+01          0.059098          0.136079
 Vib (V=0)   23  0.109623D+01          0.039902          0.091879
 Vib (V=0)   24  0.109574D+01          0.039708          0.091431
 Vib (V=0)   25  0.108430D+01          0.035151          0.080938
 Vib (V=0)   26  0.107735D+01          0.032355          0.074501
 Vib (V=0)   27  0.106854D+01          0.028793          0.066298
 Vib (V=0)   28  0.105286D+01          0.022371          0.051512
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.233516D+09          8.368316         19.268759
 Rotational      0.525122D+07          6.720260         15.473971
 
                      Proline_RR_Trans_Neu_CuCl_JDB2.xyz Readded CPHF=(Grid=Fine)
  and CalcAll after complete opt
                                                             IR Spectrum
 
     33        3 333333333333333                 11111111111111111111111111111111111111111                                           
     99        6 522222211111111                 88555555554444444333333332222211111100000999999988777766655555443322222211111       
     42        5 755332199886665                 517765443287421109985421187655985441875428864421838731972642002020974310643109875432
     14        2 798305463613103                 126338991065163105214881009530102847491156349701355409400969547669237324234486108844
 
     XX        X XXXXXXXXXXXXXXX                 XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX        X                                 XX       XXX XXXXXXX        XXX    X                      XX     X                  
     XX                                          XX       X X     X           XX                           XX                        
     XX                                          XX       X X                 X                            X                         
     XX                                          XX       X X                 X                                                      
      X                                          XX       X X                                                                        
                                                 XX       X X                                                                        
                                                 XX                                                                                  
                                                 XX                                                                                  
                                                 XX                                                                                  
                                                 XX                                                                                  
                                                  X                                                                                  
                                                  X                                                                                  
                                                  X                                                                                  
                                                  X                                                                                  
                                                  X                                                                                  
                                                  X                                                                                  
                                                  X                                                                                  
                                                  X                                                                                  
                                                  X                                                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000758   -0.000004553    0.000004630
      2        6           0.000001662   -0.000009134    0.000006124
      3        6          -0.000000562    0.000003485   -0.000001952
      4        1           0.000001488   -0.000009443    0.000001848
      5        1           0.000000527   -0.000002093    0.000010993
      6        6          -0.000000641    0.000001661   -0.000005043
      7        1          -0.000000512    0.000003528   -0.000007722
      8        1          -0.000001306    0.000009562    0.000001463
      9        7           0.000000573   -0.000002605    0.000002755
     10        1           0.000001753   -0.000010591    0.000013195
     11        1           0.000002377   -0.000015260    0.000002086
     12        1          -0.000000189    0.000002262    0.000007647
     13        6          -0.000001461    0.000008846   -0.000009318
     14        1           0.000000308   -0.000003789   -0.000010538
     15        8          -0.000001617    0.000008922   -0.000007318
     16        8          -0.000002627    0.000015096   -0.000014010
     17        1          -0.000002454    0.000014203   -0.000015267
     18        6          -0.000000080   -0.000000488   -0.000009916
     19        6          -0.000000623    0.000002522   -0.000006892
     20        6          -0.000000539    0.000005247    0.000003337
     21        1           0.000000312   -0.000002981   -0.000007839
     22        1          -0.000001455    0.000008244   -0.000010803
     23        6           0.000000105   -0.000002473    0.000006898
     24        1          -0.000000441    0.000004481    0.000007124
     25        1          -0.000001411    0.000011769    0.000003866
     26        6          -0.000000176    0.000000818    0.000013616
     27        7           0.000001048   -0.000005705   -0.000001917
     28        1          -0.000001147    0.000005475   -0.000010621
     29        1           0.000000332   -0.000004513   -0.000015828
     30        1           0.000001506   -0.000008531    0.000009488
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     35       29           0.000000993   -0.000005096    0.000000036
     36       17           0.000002222   -0.000016065   -0.000010826
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000021749 RMS     0.000007253
 Red2BG is reusing G-inverse.
 Leave Link  716 at Fri Feb 25 04:29:20 2022, MaxMem=  1073741824 cpu:         3.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
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 07,0.00001083\\\@


 AN OPTIMIST IS A GUY
 THAT HAS NEVER HAD
 MUCH EXPERIENCE
   (CERTAIN MAXIMS OF ARCHY  -- DON MARQUIS)
 Job cpu time:       1 days 21 hours 54 minutes 19.2 seconds.
 File lengths (MBytes):  RWF=   1862 Int=      0 D2E=      0 Chk=     34 Scr=      1
 Normal termination of Gaussian 09 at Fri Feb 25 04:29:21 2022.
